2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate

C22H34N6O3 — CID 19391592

IUPAC2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)NC3CCC(C(=O)OCC(C)C)CC3)CC2)nc1
InChIInChI=1S/C22H34N6O3/c1-15(2)14-31-21(29)16-3-6-18(7-4-16)26-22(30)28-11-9-27(10-12-28)19-8-5-17(13-25-19)20(23)24/h5,8,13,15-16,18H,3-4,6-7,9-12,14H2,1-2H3,(H3,23,24)(H,26,30)
InChIKeyBGPXORAZNXUSNC-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.96
Rot. Bonds6

About 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate

2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19391592) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19391592
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)NC3CCC(C(=O)OCC(C)C)CC3)CC2)nc1
InChIInChI=1S/C22H34N6O3/c1-15(2)14-31-21(29)16-3-6-18(7-4-16)26-22(30)28-11-9-27(10-12-28)19-8-5-17(13-25-19)20(23)24/h5,8,13,15-16,18H,3-4,6-7,9-12,14H2,1-2H3,(H3,23,24)(H,26,30)
InChIKeyBGPXORAZNXUSNC-UHFFFAOYSA-N
XLogP1.96
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.96
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'}

Analyze 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 9550400
3-({1-[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyryl]-piperidine-4-carbonyl}-amino)-3-pyridin-3-yl-propionic acid
CID 9932423
4-{2-Methyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-propionylamino}-adamantane-1-carboxylic acid
CID 11504178
4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid
CID 44420285
Ethyl 4-({[4-(2-pyridinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 1296067
4-methyl-N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 5309530
(3r,8r)-8-(2-Methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamido)bicyclo[3.2.1]octane-3-carboxylic acid
CID 44418441
(3r,9r)-9-(2-Methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamido)bicyclo[3.3.1]nonane-3-carboxylic acid
CID 44418450
Ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
CID 44526637
cis-((1S,3R)-3-((4S)-3-ethyltetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 54583186
Methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate
CID 118719595
(4R,5R,6R)-1-ethyl-6-methyl-4-phenyl-2-[2-(3-pyridinyl)ethylamino]-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693590

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 19391592) is 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(N2CCN(C(=O)NC3CCC(C(=O)OCC(C)C)CC3)CC2)nc1.
What is the InChIKey of 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BGPXORAZNXUSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-15(2)14-31-21(29)16-3-6-18(7-4-16)26-22(30)28-11-9-27(10-12-28)19-8-5-17(13-25-19)20(23)24/h5,8,13,15-16,18H,3-4,6-7,9-12,14H2,1-2H3,(H3,23,24)(H,26,30).
What are the key properties of 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate?
2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).