3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride

C19H30ClN3O3 — CID 163334296

IUPAC3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(C(=O)NC)c2)CC[C@H]1N.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-3-9-25-17-11-15(7-8-16(17)20)19(24)22-12-13-5-4-6-14(10-13)18(23)21-2;/h4-6,10,15-17H,3,7-9,11-12,20H2,1-2H3,(H,21,23)(H,22,24);1H/t15-,16+,17+;/m0./s1
InChIKeyILKYQUDBQZHNCH-NINZUIERSA-N
MW383.92 g/mol
LogP2.01
Rot. Bonds7

About 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride

3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride (PubChem CID 163334296) has the molecular formula C19H30ClN3O3 and a molecular weight of 383.92 g/mol. Its IUPAC name is 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
PubChem CID163334296
Molecular FormulaC19H30ClN3O3
Molecular Weight383.92 g/mol
Exact Mass383.20
IUPAC Name3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(C(=O)NC)c2)CC[C@H]1N.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-3-9-25-17-11-15(7-8-16(17)20)19(24)22-12-13-5-4-6-14(10-13)18(23)21-2;/h4-6,10,15-17H,3,7-9,11-12,20H2,1-2H3,(H,21,23)(H,22,24);1H/t15-,16+,17+;/m0./s1
InChIKeyILKYQUDBQZHNCH-NINZUIERSA-N
XLogP2.01
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride with MolForge

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Related Compounds

3-[[(3-aminocyclopentanecarbonyl)amino]methyl]-N-methylbenzamide;hydrochloride
CID 119719955
acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155937882
(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
(1S,3R,4R)-4-amino-3-propoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 163334574
3-[[(3-aminocyclopentanecarbonyl)amino]methyl]benzamide;hydrochloride
CID 119719918
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(1S,3R,4R)-4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-propoxycyclohexane-1-carboxamide;hydrochloride
CID 155972383
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 155495656
3-[[[(1S,3R,4R)-3-amino-4-hydroxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
CID 155496364
2-[[3-(methylcarbamoyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549379

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride (CID 163334296) is 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride is CCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(C(=O)NC)c2)CC[C@H]1N.Cl.
What is the InChIKey of 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride?
The InChIKey is ILKYQUDBQZHNCH-NINZUIERSA-N. The full InChI is InChI=1S/C19H29N3O3.ClH/c1-3-9-25-17-11-15(7-8-16(17)20)19(24)22-12-13-5-4-6-14(10-13)18(23)21-2;/h4-6,10,15-17H,3,7-9,11-12,20H2,1-2H3,(H,21,23)(H,22,24);1H/t15-,16+,17+;/m0./s1.
What are the key properties of 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride?
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 163334296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).