N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide

C26H36N6O4 — CID 10152289

IUPACN-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(CCN(CCCOc2ccc(/C(N)=N/[H])cc2)C(C)=O)C(C)=O)cc1
InChIInChI=1S/C26H36N6O4/c1-19(33)31(13-3-17-35-23-9-5-21(6-10-23)25(27)28)15-16-32(20(2)34)14-4-18-36-24-11-7-22(8-12-24)26(29)30/h5-12H,3-4,13-18H2,1-2H3,(H3,27,28)(H3,29,30)
InChIKeyJSWJWIFTTHXEGT-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.19
Rot. Bonds15

About N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide

N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide (PubChem CID 10152289) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide.

Molecular Properties

Compound NameN-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
PubChem CID10152289
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC NameN-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(CCN(CCCOc2ccc(/C(N)=N/[H])cc2)C(C)=O)C(C)=O)cc1
InChIInChI=1S/C26H36N6O4/c1-19(33)31(13-3-17-35-23-9-5-21(6-10-23)25(27)28)15-16-32(20(2)34)14-4-18-36-24-11-7-22(8-12-24)26(29)30/h5-12H,3-4,13-18H2,1-2H3,(H3,27,28)(H3,29,30)
InChIKeyJSWJWIFTTHXEGT-UHFFFAOYSA-N
XLogP2.19
TPSA158.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
CID 158279595

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide?
The IUPAC name of N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide (CID 10152289) is N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide.
What is the SMILES notation for N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide?
The canonical SMILES for N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide is [H]/N=C(\N)c1ccc(OCCCN(CCN(CCCOc2ccc(/C(N)=N/[H])cc2)C(C)=O)C(C)=O)cc1.
What is the InChIKey of N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide?
The InChIKey is JSWJWIFTTHXEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-19(33)31(13-3-17-35-23-9-5-21(6-10-23)25(27)28)15-16-32(20(2)34)14-4-18-36-24-11-7-22(8-12-24)26(29)30/h5-12H,3-4,13-18H2,1-2H3,(H3,27,28)(H3,29,30).
What are the key properties of N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide?
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 2.19, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide is sourced from PubChem (CID 10152289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).