N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide

C24H28N4O — CID 10157121

IUPACN-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide
SMILES[H]/N=C(\N)c1cccc(NCC#Cc2ccc(N(C(C)=O)C3CCCC3)c(C)c2)c1
InChIInChI=1S/C24H28N4O/c1-17-15-19(7-6-14-27-21-9-5-8-20(16-21)24(25)26)12-13-23(17)28(18(2)29)22-10-3-4-11-22/h5,8-9,12-13,15-16,22,27H,3-4,10-11,14H2,1-2H3,(H3,25,26)
InChIKeyMRRSQBLJIRYSKQ-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.04
Rot. Bonds5

About N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide

N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide (PubChem CID 10157121) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide.

Molecular Properties

Compound NameN-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide
PubChem CID10157121
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC NameN-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide
SMILES[H]/N=C(\N)c1cccc(NCC#Cc2ccc(N(C(C)=O)C3CCCC3)c(C)c2)c1
InChIInChI=1S/C24H28N4O/c1-17-15-19(7-6-14-27-21-9-5-8-20(16-21)24(25)26)12-13-23(17)28(18(2)29)22-10-3-4-11-22/h5,8-9,12-13,15-16,22,27H,3-4,10-11,14H2,1-2H3,(H3,25,26)
InChIKeyMRRSQBLJIRYSKQ-UHFFFAOYSA-N
XLogP4.04
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide?
The IUPAC name of N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide (CID 10157121) is N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide.
What is the SMILES notation for N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide?
The canonical SMILES for N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide is [H]/N=C(\N)c1cccc(NCC#Cc2ccc(N(C(C)=O)C3CCCC3)c(C)c2)c1.
What is the InChIKey of N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide?
The InChIKey is MRRSQBLJIRYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17-15-19(7-6-14-27-21-9-5-8-20(16-21)24(25)26)12-13-23(17)28(18(2)29)22-10-3-4-11-22/h5,8-9,12-13,15-16,22,27H,3-4,10-11,14H2,1-2H3,(H3,25,26).
What are the key properties of N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide?
N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide has a molecular weight of 388.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide is sourced from PubChem (CID 10157121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).