N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide

C24H31N7O3 — CID 10389769

IUPACN-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(C)c2ccc(NC(=O)C3CCNCC3)cc2)cc1
InChIInChI=1S/C24H31N7O3/c1-15(16-2-6-19(7-3-16)30-23(33)18-10-12-27-13-11-18)29-21(32)14-28-24(34)31-20-8-4-17(5-9-20)22(25)26/h2-9,15,18,27H,10-14H2,1H3,(H3,25,26)(H,29,32)(H,30,33)(H2,28,31,34)
InChIKeyFSCRNHORKPOZOC-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.91
Rot. Bonds8

About N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide

N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide (PubChem CID 10389769) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide
PubChem CID10389769
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC NameN-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(C)c2ccc(NC(=O)C3CCNCC3)cc2)cc1
InChIInChI=1S/C24H31N7O3/c1-15(16-2-6-19(7-3-16)30-23(33)18-10-12-27-13-11-18)29-21(32)14-28-24(34)31-20-8-4-17(5-9-20)22(25)26/h2-9,15,18,27H,10-14H2,1H3,(H3,25,26)(H,29,32)(H,30,33)(H2,28,31,34)
InChIKeyFSCRNHORKPOZOC-UHFFFAOYSA-N
XLogP1.91
TPSA161.23 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 51.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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)-2-acetamido-N-[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 70686317
(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]pentanamide
CID 168291218
1-[1-(4-Acetyl-piperazine-1-carbonyl)-cyclohexyl]-3-p-tolyl-urea
CID 6487857
1-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-p-tolyl-urea
CID 10408567
(R)-1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolylurea
CID 10475990
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-((S)-1-phenyl-ethyl)-acetamide
CID 11416498
N-Benzhydryl-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 22713564
N-[4-(1-{2-[3-(4-Carbamimidoyl-phenyl)-ureido]-acetylamino}-ethyl)-phenyl]-3-methyl-benzamide
CID 22713568
N-[(S)-1-(3-Bromo-phenyl)-ethyl]-2-[3-(4-carbamimidoyl-3-fluoro-phenyl)-ureido]-acetamide
CID 44282630
N-[(2S)-4-methyl-1-[4-[N-(3-methylbut-2-enyl)-4-(2-phenylethyl)anilino]piperidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 44460429
N-[(2S)-1-[4-[4-[[4-(dimethylamino)phenyl]methylamino]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 44461109
N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide
CID 118542774

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide (CID 10389769) is N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(C)c2ccc(NC(=O)C3CCNCC3)cc2)cc1.
What is the InChIKey of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide?
The InChIKey is FSCRNHORKPOZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-15(16-2-6-19(7-3-16)30-23(33)18-10-12-27-13-11-18)29-21(32)14-28-24(34)31-20-8-4-17(5-9-20)22(25)26/h2-9,15,18,27H,10-14H2,1H3,(H3,25,26)(H,29,32)(H,30,33)(H2,28,31,34).
What are the key properties of N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide?
N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.91, 8 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-[(4-carbamimidoylphenyl)carbamoylamino]acetyl]amino]ethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 10389769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).