trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide

C22H26N4O2 — CID 10667379

IUPACtrans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c23-20(24)17-11-9-16(10-12-17)14-26-22(28)19-8-4-7-18(19)21(27)25-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18-19H,4,7-8,13-14H2,(H3,23,24)(H,25,27)(H,26,28)/t18-,19-/m1/s1
InChIKeyYIJRRZFKFRHLOW-RTBURBONSA-N
MW378.48 g/mol
LogP2.32
Rot. Bonds7

About trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide

trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide (PubChem CID 10667379) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
PubChem CID10667379
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Nametrans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c23-20(24)17-11-9-16(10-12-17)14-26-22(28)19-8-4-7-18(19)21(27)25-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18-19H,4,7-8,13-14H2,(H3,23,24)(H,25,27)(H,26,28)/t18-,19-/m1/s1
InChIKeyYIJRRZFKFRHLOW-RTBURBONSA-N
XLogP2.32
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.32
H-Bond Donors ≤ 54
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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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 22862243
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-benzylcyclobutanecarboxamide
CID 730128
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide (CID 10667379) is trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide?
The InChIKey is YIJRRZFKFRHLOW-RTBURBONSA-N. The full InChI is InChI=1S/C22H26N4O2/c23-20(24)17-11-9-16(10-12-17)14-26-22(28)19-8-4-7-18(19)21(27)25-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18-19H,4,7-8,13-14H2,(H3,23,24)(H,25,27)(H,26,28)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide?
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 10667379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).