methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate

C24H31N5O3 — CID 20708033

IUPACmethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C24H31N5O3/c1-16(21(24(31)32-2)15-17-4-3-5-19(14-17)22(25)26)28-23(30)18-8-12-29(13-9-18)20-6-10-27-11-7-20/h3-7,10-11,14,16,18,21H,8-9,12-13,15H2,1-2H3,(H3,25,26)(H,28,30)
InChIKeyNSWWVBDLVRFLOQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.12
Rot. Bonds8

About methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate (PubChem CID 20708033) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate
PubChem CID20708033
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Namemethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C24H31N5O3/c1-16(21(24(31)32-2)15-17-4-3-5-19(14-17)22(25)26)28-23(30)18-8-12-29(13-9-18)20-6-10-27-11-7-20/h3-7,10-11,14,16,18,21H,8-9,12-13,15H2,1-2H3,(H3,25,26)(H,28,30)
InChIKeyNSWWVBDLVRFLOQ-UHFFFAOYSA-N
XLogP2.12
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777
N-butan-2-yl-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384683
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
N-(3-ethylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384741
methyl 3-[[(2R)-3-(3H-benzimidazol-5-yl)oxiran-2-yl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate
CID 154528197
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
N-[1-(dimethylamino)-1-oxopropan-2-yl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 174493993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate (CID 20708033) is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate?
The InChIKey is NSWWVBDLVRFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(21(24(31)32-2)15-17-4-3-5-19(14-17)22(25)26)28-23(30)18-8-12-29(13-9-18)20-6-10-27-11-7-20/h3-7,10-11,14,16,18,21H,8-9,12-13,15H2,1-2H3,(H3,25,26)(H,28,30).
What are the key properties of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate?
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate has a molecular weight of 437.54 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate is sourced from PubChem (CID 20708033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).