[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid

C21H30N2O2 — CID 122641260

IUPAC[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1CCC(NC(=O)O)CC1
InChIInChI=1S/C21H30N2O2/c1-2-17(12-15-6-4-3-5-7-15)19-13-20(19)22-14-16-8-10-18(11-9-16)23-21(24)25/h3-7,12,16,18-20,22-23H,2,8-11,13-14H2,1H3,(H,24,25)/b17-12+/t16?,18?,19-,20+/m0/s1
InChIKeyGWEMYANQJQYXKI-NXHOXQQFSA-N
MW342.48 g/mol
LogP4.28
Rot. Bonds7

About [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid

[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid (PubChem CID 122641260) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
PubChem CID122641260
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1CCC(NC(=O)O)CC1
InChIInChI=1S/C21H30N2O2/c1-2-17(12-15-6-4-3-5-7-15)19-13-20(19)22-14-16-8-10-18(11-9-16)23-21(24)25/h3-7,12,16,18-20,22-23H,2,8-11,13-14H2,1H3,(H,24,25)/b17-12+/t16?,18?,19-,20+/m0/s1
InChIKeyGWEMYANQJQYXKI-NXHOXQQFSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid with MolForge

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Related Compounds

[4-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641259
5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 138677720
1-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122641119
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
CID 138712113
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
CID 122641054
4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
CID 122641252
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride
CID 135351344
5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
(4S)-4-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-2-one
CID 134481119
2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
CID 122641223

Frequently Asked Questions

What is the IUPAC name of [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid (CID 122641260) is [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1CCC(NC(=O)O)CC1.
What is the InChIKey of [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid?
The InChIKey is GWEMYANQJQYXKI-NXHOXQQFSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-17(12-15-6-4-3-5-7-15)19-13-20(19)22-14-16-8-10-18(11-9-16)23-21(24)25/h3-7,12,16,18-20,22-23H,2,8-11,13-14H2,1H3,(H,24,25)/b17-12+/t16?,18?,19-,20+/m0/s1.
What are the key properties of [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid?
[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid has a molecular weight of 342.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 122641260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).