methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate

C21H30N4O3 — CID 19391434

IUPACmethyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(C2CCN(C(=O)NC3CCC(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C21H30N4O3/c1-28-20(26)17-6-8-18(9-7-17)24-21(27)25-12-10-15(11-13-25)14-2-4-16(5-3-14)19(22)23/h2-5,15,17-18H,6-13H2,1H3,(H3,22,23)(H,24,27)
InChIKeyBPZIWWTVNUWXBM-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19391434) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19391434
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Namemethyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(C2CCN(C(=O)NC3CCC(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C21H30N4O3/c1-28-20(26)17-6-8-18(9-7-17)24-21(27)25-12-10-15(11-13-25)14-2-4-16(5-3-14)19(22)23/h2-5,15,17-18H,6-13H2,1H3,(H3,22,23)(H,24,27)
InChIKeyBPZIWWTVNUWXBM-UHFFFAOYSA-N
XLogP2.59
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391458
methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19391644
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
CID 19391702
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690
methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19419768
3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032207
N-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 110913057
5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride
CID 19391515
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
N-(4-carbamimidoyl-2-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 104850089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 19391434) is methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(C2CCN(C(=O)NC3CCC(C(=O)OC)CC3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BPZIWWTVNUWXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-20(26)17-6-8-18(9-7-17)24-21(27)25-12-10-15(11-13-25)14-2-4-16(5-3-14)19(22)23/h2-5,15,17-18H,6-13H2,1H3,(H3,22,23)(H,24,27).
What are the key properties of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).