N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide

C17H25N5O2 — CID 57180477

IUPACN-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)NCCCNC(=O)C2CCCN2)cc1
InChIInChI=1S/C17H25N5O2/c18-16(19)13-6-4-12(5-7-13)11-15(23)21-9-2-10-22-17(24)14-3-1-8-20-14/h4-7,14,20H,1-3,8-11H2,(H3,18,19)(H,21,23)(H,22,24)
InChIKeySAGFUFKJIQFTLD-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.11
Rot. Bonds8

About N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide

N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 57180477) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
PubChem CID57180477
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)NCCCNC(=O)C2CCCN2)cc1
InChIInChI=1S/C17H25N5O2/c18-16(19)13-6-4-12(5-7-13)11-15(23)21-9-2-10-22-17(24)14-3-1-8-20-14/h4-7,14,20H,1-3,8-11H2,(H3,18,19)(H,21,23)(H,22,24)
InChIKeySAGFUFKJIQFTLD-UHFFFAOYSA-N
XLogP-0.11
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
CID 44587316
4-[2-[[(2S)-piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 103869402
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
N-[3-(4-chlorophenyl)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119312582
N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119299555
N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 119299525
N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-2-carboxamide
CID 119299543
(2S)-N-[2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263955
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
(2R)-N-(3-anilinopropyl)piperidine-2-carboxamide
CID 119867761

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide (CID 57180477) is N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CC(=O)NCCCNC(=O)C2CCCN2)cc1.
What is the InChIKey of N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is SAGFUFKJIQFTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c18-16(19)13-6-4-12(5-7-13)11-15(23)21-9-2-10-22-17(24)14-3-1-8-20-14/h4-7,14,20H,1-3,8-11H2,(H3,18,19)(H,21,23)(H,22,24).
What are the key properties of N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide?
N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of -0.11, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57180477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).