(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid

C18H26Cl2N2O4 — CID 155939771

IUPAC(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1N.O=CO
InChIInChI=1S/C17H24Cl2N2O2.CH2O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-13(18)14(19)8-11;2-1-3/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22);1H,(H,2,3)/t12-,15+,16+;/m0./s1
InChIKeyRMLOUOGHPKVZLA-VEVZXVCZSA-N
MW405.32 g/mol
LogP3.23
Rot. Bonds6

About (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid

(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid (PubChem CID 155939771) has the molecular formula C18H26Cl2N2O4 and a molecular weight of 405.32 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
PubChem CID155939771
Molecular FormulaC18H26Cl2N2O4
Molecular Weight405.32 g/mol
Exact Mass404.13
IUPAC Name(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1N.O=CO
InChIInChI=1S/C17H24Cl2N2O2.CH2O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-13(18)14(19)8-11;2-1-3/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22);1H,(H,2,3)/t12-,15+,16+;/m0./s1
InChIKeyRMLOUOGHPKVZLA-VEVZXVCZSA-N
XLogP3.23
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155937882
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 155495656
(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
(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 157018454
(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 154818588
(1S,3R,4R)-4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-propoxycyclohexane-1-carboxamide;hydrochloride
CID 155972383
(1S,3R,4R)-4-amino-3-propoxy-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 163334035
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid?
The IUPAC name of (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid (CID 155939771) is (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid?
The canonical SMILES for (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid is CCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1N.O=CO.
What is the InChIKey of (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid?
The InChIKey is RMLOUOGHPKVZLA-VEVZXVCZSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2.CH2O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-13(18)14(19)8-11;2-1-3/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22);1H,(H,2,3)/t12-,15+,16+;/m0./s1.
What are the key properties of (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid?
(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid has a molecular weight of 405.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 155939771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).