2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide

C18H21N5O2 — CID 11416498

IUPAC2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C18H21N5O2/c1-12(13-5-3-2-4-6-13)22-16(24)11-21-18(25)23-15-9-7-14(8-10-15)17(19)20/h2-10,12H,11H2,1H3,(H3,19,20)(H,22,24)(H2,21,23,25)/t12-/m0/s1
InChIKeyRPMBDSNISUTHJR-LBPRGKRZSA-N
MW339.40 g/mol
LogP1.97
Rot. Bonds6

About 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide

2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 11416498) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID11416498
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C18H21N5O2/c1-12(13-5-3-2-4-6-13)22-16(24)11-21-18(25)23-15-9-7-14(8-10-15)17(19)20/h2-10,12H,11H2,1H3,(H3,19,20)(H,22,24)(H2,21,23,25)/t12-/m0/s1
InChIKeyRPMBDSNISUTHJR-LBPRGKRZSA-N
XLogP1.97
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide (CID 11416498) is 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)NCC(=O)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is RPMBDSNISUTHJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(13-5-3-2-4-6-13)22-16(24)11-21-18(25)23-15-9-7-14(8-10-15)17(19)20/h2-10,12H,11H2,1H3,(H3,19,20)(H,22,24)(H2,21,23,25)/t12-/m0/s1.
What are the key properties of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide?
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 339.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 11416498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).