1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide

C27H29N3O — CID 89270517

IUPAC1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC/N=C(\c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C27H29N3O/c1-2-28-26(22-14-7-4-8-15-22)23-16-9-10-17-24(23)29-27(31)25-18-11-19-30(25)20-21-12-5-3-6-13-21/h3-10,12-17,25H,2,11,18-20H2,1H3,(H,29,31)/b28-26+
InChIKeyYNELDUQBDNBYIV-BYCLXTJYSA-N
MW411.55 g/mol
LogP5.15
Rot. Bonds7

About 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide

1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 89270517) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID89270517
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC/N=C(\c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C27H29N3O/c1-2-28-26(22-14-7-4-8-15-22)23-16-9-10-17-24(23)29-27(31)25-18-11-19-30(25)20-21-12-5-3-6-13-21/h3-10,12-17,25H,2,11,18-20H2,1H3,(H,29,31)/b28-26+
InChIKeyYNELDUQBDNBYIV-BYCLXTJYSA-N
XLogP5.15
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid
CID 101111237
(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 164979649
2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
CID 51354383
(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid
CID 58427268
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
(2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 58427246
(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid
CID 10952474
(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25135751
(2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid
CID 153433588

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide (CID 89270517) is 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide is CC/N=C(\c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YNELDUQBDNBYIV-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-2-28-26(22-14-7-4-8-15-22)23-16-9-10-17-24(23)29-27(31)25-18-11-19-30(25)20-21-12-5-3-6-13-21/h3-10,12-17,25H,2,11,18-20H2,1H3,(H,29,31)/b28-26+.
What are the key properties of 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide?
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89270517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).