cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide

C27H31N3O — CID 97255404

IUPACcis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide
SMILESCN1CCN(CCc2cccc(NC(=O)[C@H]3C[C@H]3c3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C27H31N3O/c1-29-13-15-30(16-14-29)12-11-20-5-4-8-24(17-20)28-27(31)26-19-25(26)23-10-9-21-6-2-3-7-22(21)18-23/h2-10,17-18,25-26H,11-16,19H2,1H3,(H,28,31)/t25-,26-/m0/s1
InChIKeyXWTDBUHFUKATNV-UIOOFZCWSA-N
MW413.57 g/mol
LogP4.37
Rot. Bonds6

About cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide (PubChem CID 97255404) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide
PubChem CID97255404
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Namecis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide
SMILESCN1CCN(CCc2cccc(NC(=O)[C@H]3C[C@H]3c3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C27H31N3O/c1-29-13-15-30(16-14-29)12-11-20-5-4-8-24(17-20)28-27(31)26-19-25(26)23-10-9-21-6-2-3-7-22(21)18-23/h2-10,17-18,25-26H,11-16,19H2,1H3,(H,28,31)/t25-,26-/m0/s1
InChIKeyXWTDBUHFUKATNV-UIOOFZCWSA-N
XLogP4.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(2-naphthalen-2-ylcyclopropanecarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 154840494
cis-(1R,2S)-N-[3-(morpholin-4-ylmethyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 51699063
N-(2-morpholin-4-ylethyl)-4-[(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclopropyl]benzamide
CID 174090422
N-(1-hydroxy-2-methylpropan-2-yl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 110001055
2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 43810264
cis-(1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888066
trans-(1S,2S)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888068
N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N'-(6-methylquinolin-8-yl)oxamide
CID 167795587
3-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119902582
N-(2-aminoethyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 119384164
2-(4-fluorophenyl)-N-(2-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78866705
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide (CID 97255404) is cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide is CN1CCN(CCc2cccc(NC(=O)[C@H]3C[C@H]3c3ccc4ccccc4c3)c2)CC1.
What is the InChIKey of cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide?
The InChIKey is XWTDBUHFUKATNV-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H31N3O/c1-29-13-15-30(16-14-29)12-11-20-5-4-8-24(17-20)28-27(31)26-19-25(26)23-10-9-21-6-2-3-7-22(21)18-23/h2-10,17-18,25-26H,11-16,19H2,1H3,(H,28,31)/t25-,26-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-naphthalen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 97255404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).