cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C20H28N2O3 — CID 166254818

IUPACcis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccccc1NC(=O)[C@@H]1CC[C@@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C20H28N2O3/c1-22(15-8-3-2-4-9-15)13-14-7-5-6-10-18(14)21-19(23)16-11-12-17(16)20(24)25/h5-7,10,15-17H,2-4,8-9,11-13H2,1H3,(H,21,23)(H,24,25)/t16-,17+/m1/s1
InChIKeyNLZYUUOAWKTRBD-SJORKVTESA-N
MW344.45 g/mol
LogP3.50
Rot. Bonds6

About cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid

cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 166254818) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID166254818
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namecis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccccc1NC(=O)[C@@H]1CC[C@@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C20H28N2O3/c1-22(15-8-3-2-4-9-15)13-14-7-5-6-10-18(14)21-19(23)16-11-12-17(16)20(24)25/h5-7,10,15-17H,2-4,8-9,11-13H2,1H3,(H,21,23)(H,24,25)/t16-,17+/m1/s1
InChIKeyNLZYUUOAWKTRBD-SJORKVTESA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

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CID 71943341
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CID 55527708
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-phenoxypropanamide
CID 42940630
(2S,5R)-5-(aminomethyl)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 120796874
N-[2-[(dimethylamino)methyl]phenyl]cyclohexanecarboxamide
CID 31969965
(2S,5R)-5-(aminomethyl)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120796873
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 51307622
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432249
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-ethylbenzamide
CID 18158678
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3-hydroxybutyl)urea
CID 111336789
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]furan-3-carboxamide
CID 46554715

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 166254818) is cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid is CN(Cc1ccccc1NC(=O)[C@@H]1CC[C@@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is NLZYUUOAWKTRBD-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N2O3/c1-22(15-8-3-2-4-9-15)13-14-7-5-6-10-18(14)21-19(23)16-11-12-17(16)20(24)25/h5-7,10,15-17H,2-4,8-9,11-13H2,1H3,(H,21,23)(H,24,25)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166254818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).