2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide

C22H35N5O2 — CID 140681742

IUPAC2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide
SMILES[H]/N=C(\CC)NC(=O)c1cc(C)cnc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C22H35N5O2/c1-4-20(23)26-22(28)17-12-15(2)13-24-21(17)27-11-10-18(19(14-27)29-3)25-16-8-6-5-7-9-16/h12-13,16,18-19,25H,4-11,14H2,1-3H3,(H2,23,26,28)
InChIKeyIVPVWJUGFQWPDQ-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide

2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide (PubChem CID 140681742) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide
PubChem CID140681742
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide
SMILES[H]/N=C(\CC)NC(=O)c1cc(C)cnc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C22H35N5O2/c1-4-20(23)26-22(28)17-12-15(2)13-24-21(17)27-11-10-18(19(14-27)29-3)25-16-8-6-5-7-9-16/h12-13,16,18-19,25H,4-11,14H2,1-3H3,(H2,23,26,28)
InChIKeyIVPVWJUGFQWPDQ-UHFFFAOYSA-N
XLogP3.02
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.02
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

2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-5-methylpyridine-3-carboxamide
CID 149051942
N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123966369
N-(1-aminoethyl)-2-[4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123692323
2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 140681712
N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 118263971
(Z)-1-[2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-3-pyridinyl]-N'-methylethene-1,2-diamine
CID 139324738
2-[(3R,4S)-4-(cyclopentylamino)-3-methoxypiperidin-1-yl]-N-ethanimidoyl-6-methylquinoline-3-carboxamide
CID 140681749
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148
1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
1-[3-[[(Z)-3-amino-2-methylprop-2-enylidene]amino]-5-methyl-2-pyridinyl]-N-cyclohexyl-3-methoxypiperidin-4-amine
CID 118263928
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-N,N,6-trimethylquinoline-3-carboxamide
CID 118263848

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide?
The IUPAC name of 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide (CID 140681742) is 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide?
The canonical SMILES for 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide is [H]/N=C(\CC)NC(=O)c1cc(C)cnc1N1CCC(NC2CCCCC2)C(OC)C1.
What is the InChIKey of 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide?
The InChIKey is IVPVWJUGFQWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-4-20(23)26-22(28)17-12-15(2)13-24-21(17)27-11-10-18(19(14-27)29-3)25-16-8-6-5-7-9-16/h12-13,16,18-19,25H,4-11,14H2,1-3H3,(H2,23,26,28).
What are the key properties of 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide?
2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methyl-N-propanimidoylpyridine-3-carboxamide is sourced from PubChem (CID 140681742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).