(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

C21H33N3O3 — CID 157018454

IUPAC(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccncc2)CC[C@H]1NC1CCOCC1
InChIInChI=1S/C21H33N3O3/c1-2-11-27-20-14-17(21(25)23-15-16-5-9-22-10-6-16)3-4-19(20)24-18-7-12-26-13-8-18/h5-6,9-10,17-20,24H,2-4,7-8,11-15H2,1H3,(H,23,25)/t17-,19+,20+/m0/s1
InChIKeyMNOCYRLBVQXCOJ-DFQSSKMNSA-N
MW375.51 g/mol
LogP2.43
Rot. Bonds8

About (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 157018454) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID157018454
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccncc2)CC[C@H]1NC1CCOCC1
InChIInChI=1S/C21H33N3O3/c1-2-11-27-20-14-17(21(25)23-15-16-5-9-22-10-6-16)3-4-19(20)24-18-7-12-26-13-8-18/h5-6,9-10,17-20,24H,2-4,7-8,11-15H2,1H3,(H,23,25)/t17-,19+,20+/m0/s1
InChIKeyMNOCYRLBVQXCOJ-DFQSSKMNSA-N
XLogP2.43
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide
CID 157018521
(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide
CID 157018202
(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 157012705
formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 163341720
(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
N-[(1R,2R,4S)-2-methoxy-4-(oxan-4-ylcarbamoyl)cyclohexyl]pyridine-4-carboxamide
CID 155917786
(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 157012237
2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
CID 155500637
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155505918
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (CID 157018454) is (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)NCc2ccncc2)CC[C@H]1NC1CCOCC1.
What is the InChIKey of (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is MNOCYRLBVQXCOJ-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-2-11-27-20-14-17(21(25)23-15-16-5-9-22-10-6-16)3-4-19(20)24-18-7-12-26-13-8-18/h5-6,9-10,17-20,24H,2-4,7-8,11-15H2,1H3,(H,23,25)/t17-,19+,20+/m0/s1.
What are the key properties of (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 157018454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).