2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate

C23H28N4O3 — CID 11811639

IUPAC2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
SMILES[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCNCC2)c2ccccc2)c1
InChIInChI=1S/C23H28N4O3/c24-21(25)18-7-4-8-19(15-18)22(28)27-20(17-5-2-1-3-6-17)23(29)30-14-11-16-9-12-26-13-10-16/h1-8,15-16,20,26H,9-14H2,(H3,24,25)(H,27,28)/t20-/m1/s1
InChIKeyFLOAYQIDXDLTEU-HXUWFJFHSA-N
MW408.50 g/mol
LogP2.37
Rot. Bonds8

About 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate

2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate (PubChem CID 11811639) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Name2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
PubChem CID11811639
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
SMILES[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCNCC2)c2ccccc2)c1
InChIInChI=1S/C23H28N4O3/c24-21(25)18-7-4-8-19(15-18)22(28)27-20(17-5-2-1-3-6-17)23(29)30-14-11-16-9-12-26-13-10-16/h1-8,15-16,20,26H,9-14H2,(H3,24,25)(H,27,28)/t20-/m1/s1
InChIKeyFLOAYQIDXDLTEU-HXUWFJFHSA-N
XLogP2.37
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172773145
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172681665
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
CID 172850169
(2S)-2-phenyl-2-(3-piperidin-4-ylpropanoylamino)acetic acid
CID 103870984
3-chloro-N-[(1R)-1-phenyl-2-(2-piperidin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide
CID 69309605
2-cyclopropylethyl (2S)-2-amino-2-phenylacetate
CID 106202488
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400
[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate
CID 163815345
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide
CID 101104395
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate?
The IUPAC name of 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate (CID 11811639) is 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate.
What is the SMILES notation for 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate?
The canonical SMILES for 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate is [H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCNCC2)c2ccccc2)c1.
What is the InChIKey of 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate?
The InChIKey is FLOAYQIDXDLTEU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4O3/c24-21(25)18-7-4-8-19(15-18)22(28)27-20(17-5-2-1-3-6-17)23(29)30-14-11-16-9-12-26-13-10-16/h1-8,15-16,20,26H,9-14H2,(H3,24,25)(H,27,28)/t20-/m1/s1.
What are the key properties of 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate?
2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate has a molecular weight of 408.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate is sourced from PubChem (CID 11811639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).