propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate

C22H33N5O3 — CID 19391634

IUPACpropan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCC(C(=O)NC3CCC(C(=O)OC(C)C)CC3)CC2)nc1
InChIInChI=1S/C22H33N5O3/c1-14(2)30-22(29)16-3-6-18(7-4-16)26-21(28)15-9-11-27(12-10-15)19-8-5-17(13-25-19)20(23)24/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H3,23,24)(H,26,28)
InChIKeyJFYIDHZWKUIPBC-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.21
Rot. Bonds6

About propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate

propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19391634) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19391634
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Namepropan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCC(C(=O)NC3CCC(C(=O)OC(C)C)CC3)CC2)nc1
InChIInChI=1S/C22H33N5O3/c1-14(2)30-22(29)16-3-6-18(7-4-16)26-21(28)15-9-11-27(12-10-15)19-8-5-17(13-25-19)20(23)24/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H3,23,24)(H,26,28)
InChIKeyJFYIDHZWKUIPBC-UHFFFAOYSA-N
XLogP2.21
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.21
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 propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(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-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate
CID 118719594
Methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate
CID 118719595
(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-5-N-(5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide
CID 59869064
6-{[(6-Methoxy-2-oxo-1,2-dihydroquinolin-3-
CID 145866180
N-[(6-morpholin-4-yl-3-pyridinyl)methyl]cyclohexanecarboxamide
CID 41830911
6-Methoxy-3-{[(4-methylpyridin-2-
CID 145866181
N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)tetrahydro-2H-pyran-4-carboxamide
CID 25376642
1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 134800030
Tert-butyl 4-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 75510860
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 86284025
4-[(5-Piperidin-1-yl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 122030522

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 19391634) is propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(N2CCC(C(=O)NC3CCC(C(=O)OC(C)C)CC3)CC2)nc1.
What is the InChIKey of propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is JFYIDHZWKUIPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-14(2)30-22(29)16-3-6-18(7-4-16)26-21(28)15-9-11-27(12-10-15)19-8-5-17(13-25-19)20(23)24/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H3,23,24)(H,26,28).
What are the key properties of propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).