N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide

C24H29N5O4 — CID 70224818

IUPACN-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc(NC(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C24H29N5O4/c25-24(26)17-3-5-18(6-4-17)27-21(31)11-12-23(33)29(13-14-30)20-9-7-19(8-10-20)28-22(32)15-16-1-2-16/h3-10,16,30H,1-2,11-15H2,(H3,25,26)(H,27,31)(H,28,32)
InChIKeyOWTNOLOAFXMVSL-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.45
Rot. Bonds11

About N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide

N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide (PubChem CID 70224818) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
PubChem CID70224818
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc(NC(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C24H29N5O4/c25-24(26)17-3-5-18(6-4-17)27-21(31)11-12-23(33)29(13-14-30)20-9-7-19(8-10-20)28-22(32)15-16-1-2-16/h3-10,16,30H,1-2,11-15H2,(H3,25,26)(H,27,31)(H,28,32)
InChIKeyOWTNOLOAFXMVSL-UHFFFAOYSA-N
XLogP2.45
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide (CID 70224818) is N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc(NC(=O)CC3CC3)cc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide?
The InChIKey is OWTNOLOAFXMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c25-24(26)17-3-5-18(6-4-17)27-21(31)11-12-23(33)29(13-14-30)20-9-7-19(8-10-20)28-22(32)15-16-1-2-16/h3-10,16,30H,1-2,11-15H2,(H3,25,26)(H,27,31)(H,28,32).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide?
N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide has a molecular weight of 451.53 g/mol, XLogP of 2.45, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide is sourced from PubChem (CID 70224818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).