trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide

C19H27ClN2O3 — CID 124699506

IUPACtrans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@@H](NCc2cc(Cl)ccc2OC[C@@H]2CCCO2)C1
InChIInChI=1S/C19H27ClN2O3/c20-15-6-7-18(25-12-17-5-2-8-24-17)14(9-15)11-22-16-4-1-3-13(10-16)19(21)23/h6-7,9,13,16-17,22H,1-5,8,10-12H2,(H2,21,23)/t13-,16-,17+/m1/s1
InChIKeyLQTBQBUKALAJPJ-XYPHTWIQSA-N
MW366.89 g/mol
LogP3.03
Rot. Bonds7

About trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide

trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide (PubChem CID 124699506) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide
PubChem CID124699506
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametrans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@@H](NCc2cc(Cl)ccc2OC[C@@H]2CCCO2)C1
InChIInChI=1S/C19H27ClN2O3/c20-15-6-7-18(25-12-17-5-2-8-24-17)14(9-15)11-22-16-4-1-3-13(10-16)19(21)23/h6-7,9,13,16-17,22H,1-5,8,10-12H2,(H2,21,23)/t13-,16-,17+/m1/s1
InChIKeyLQTBQBUKALAJPJ-XYPHTWIQSA-N
XLogP3.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

3-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119743204
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979
[1-[[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]cyclopropyl]methanol
CID 111579334
2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
CID 122033171
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
6-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2,6-dicarboxamide
CID 102561239
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94029080
1-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-hydroxyethyl)urea
CID 95265922
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
3-(2-aminophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 120609593

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide (CID 124699506) is trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide is NC(=O)[C@@H]1CCC[C@@H](NCc2cc(Cl)ccc2OC[C@@H]2CCCO2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide?
The InChIKey is LQTBQBUKALAJPJ-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c20-15-6-7-18(25-12-17-5-2-8-24-17)14(9-15)11-22-16-4-1-3-13(10-16)19(21)23/h6-7,9,13,16-17,22H,1-5,8,10-12H2,(H2,21,23)/t13-,16-,17+/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide?
trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 366.89 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 124699506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).