2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide

C26H40N6O3 — CID 171654132

IUPAC2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide
SMILESC=c1ccn(Cc2ccc(COCNC(=O)CN)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC
InChIInChI=1S/C26H40N6O3/c1-5-7-8-12-29-26(31-23(28)6-2)25-19(3)11-13-32(25)16-21-10-9-20(14-22(21)34-4)17-35-18-30-24(33)15-27/h9-11,13-14,29H,3,5-8,12,15-18,27H2,1-2,4H3,(H2,28,31)(H,30,33)/b26-25+
InChIKeyQELUASQUXUBAHH-OCEACIFDSA-N
MW484.65 g/mol
LogP1.12
Rot. Bonds15

About 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide

2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide (PubChem CID 171654132) has the molecular formula C26H40N6O3 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide
PubChem CID171654132
Molecular FormulaC26H40N6O3
Molecular Weight484.65 g/mol
Exact Mass484.32
IUPAC Name2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide
SMILESC=c1ccn(Cc2ccc(COCNC(=O)CN)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC
InChIInChI=1S/C26H40N6O3/c1-5-7-8-12-29-26(31-23(28)6-2)25-19(3)11-13-32(25)16-21-10-9-20(14-22(21)34-4)17-35-18-30-24(33)15-27/h9-11,13-14,29H,3,5-8,12,15-18,27H2,1-2,4H3,(H2,28,31)(H,30,33)/b26-25+
InChIKeyQELUASQUXUBAHH-OCEACIFDSA-N
XLogP1.12
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide
CID 171654195
2-amino-N-[2-[4-[[3-[2-[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]-2-methylpropoxy]-2,2-dimethylpropoxy]methyl]anilino]-2-oxoethyl]-3-methylbutanamide
CID 171654055
N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide
CID 171654200
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029
N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
CID 171654071
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid
CID 146942009
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide
CID 171654240
4-(heptoxymethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790332
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide?
The IUPAC name of 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide (CID 171654132) is 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide is C=c1ccn(Cc2ccc(COCNC(=O)CN)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC.
What is the InChIKey of 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide?
The InChIKey is QELUASQUXUBAHH-OCEACIFDSA-N. The full InChI is InChI=1S/C26H40N6O3/c1-5-7-8-12-29-26(31-23(28)6-2)25-19(3)11-13-32(25)16-21-10-9-20(14-22(21)34-4)17-35-18-30-24(33)15-27/h9-11,13-14,29H,3,5-8,12,15-18,27H2,1-2,4H3,(H2,28,31)(H,30,33)/b26-25+.
What are the key properties of 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide?
2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide has a molecular weight of 484.65 g/mol, XLogP of 1.12, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide is sourced from PubChem (CID 171654132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).