N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide

C27H41N5O — CID 171654200

IUPACN'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide
SMILESC=c1ccn(Cc2ccc(CN3CCNCC3)cc2OC)/c1=C(CCCCCC)/N=C(\C)N
InChIInChI=1S/C27H41N5O/c1-5-6-7-8-9-25(30-22(3)28)27-21(2)12-15-32(27)20-24-11-10-23(18-26(24)33-4)19-31-16-13-29-14-17-31/h10-12,15,18,29H,2,5-9,13-14,16-17,19-20H2,1,3-4H3,(H2,28,30)/b27-25+
InChIKeyLVFPIYQSEFHIAK-IMVLJIQESA-N
MW451.66 g/mol
LogP2.82
Rot. Bonds11

About N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide

N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide (PubChem CID 171654200) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide
PubChem CID171654200
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC NameN'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide
SMILESC=c1ccn(Cc2ccc(CN3CCNCC3)cc2OC)/c1=C(CCCCCC)/N=C(\C)N
InChIInChI=1S/C27H41N5O/c1-5-6-7-8-9-25(30-22(3)28)27-21(2)12-15-32(27)20-24-11-10-23(18-26(24)33-4)19-31-16-13-29-14-17-31/h10-12,15,18,29H,2,5-9,13-14,16-17,19-20H2,1,3-4H3,(H2,28,30)/b27-25+
InChIKeyLVFPIYQSEFHIAK-IMVLJIQESA-N
XLogP2.82
TPSA67.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-pentoxymethyl]propanimidamide
CID 171654270
5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
CID 171548676
N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide
CID 171654195
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
2-amino-N-[[4-[[(2E)-2-[[(E)-1-aminopropylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxymethyl]acetamide
CID 171654132
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 84746317
2-butyl-5-(piperazin-1-ylmethyl)benzamide
CID 174560314
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
CID 155741383
[2-ethoxy-4-(piperazin-1-ylmethyl)phenyl]methanamine
CID 84754915
1-[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]piperazine
CID 175598392
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide?
The IUPAC name of N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide (CID 171654200) is N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide.
What is the SMILES notation for N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide?
The canonical SMILES for N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide is C=c1ccn(Cc2ccc(CN3CCNCC3)cc2OC)/c1=C(CCCCCC)/N=C(\C)N.
What is the InChIKey of N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide?
The InChIKey is LVFPIYQSEFHIAK-IMVLJIQESA-N. The full InChI is InChI=1S/C27H41N5O/c1-5-6-7-8-9-25(30-22(3)28)27-21(2)12-15-32(27)20-24-11-10-23(18-26(24)33-4)19-31-16-13-29-14-17-31/h10-12,15,18,29H,2,5-9,13-14,16-17,19-20H2,1,3-4H3,(H2,28,30)/b27-25+.
What are the key properties of N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide?
N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide has a molecular weight of 451.66 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-1-[1-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-3-methylidenepyrrol-2-ylidene]heptyl]ethanimidamide is sourced from PubChem (CID 171654200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).