trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide

C20H31N3O — CID 36635694

IUPACtrans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
SMILESCc1cccc(N2CCN(CC[C@H](C)NC(=O)[C@H]3C[C@@H]3C)CC2)c1
InChIInChI=1S/C20H31N3O/c1-15-5-4-6-18(13-15)23-11-9-22(10-12-23)8-7-17(3)21-20(24)19-14-16(19)2/h4-6,13,16-17,19H,7-12,14H2,1-3H3,(H,21,24)/t16-,17-,19-/m0/s1
InChIKeyGFIKDDRHLPVQDY-LNLFQRSKSA-N
MW329.49 g/mol
LogP2.67
Rot. Bonds6

About trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide (PubChem CID 36635694) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
PubChem CID36635694
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Nametrans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
SMILESCc1cccc(N2CCN(CC[C@H](C)NC(=O)[C@H]3C[C@@H]3C)CC2)c1
InChIInChI=1S/C20H31N3O/c1-15-5-4-6-18(13-15)23-11-9-22(10-12-23)8-7-17(3)21-20(24)19-14-16(19)2/h4-6,13,16-17,19H,7-12,14H2,1-3H3,(H,21,24)/t16-,17-,19-/m0/s1
InChIKeyGFIKDDRHLPVQDY-LNLFQRSKSA-N
XLogP2.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
4-(2-methoxyethoxy)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]piperidine-1-carboxamide
CID 86964366
1-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-oxoquinoline-4-carboxamide
CID 55762459
5-(methoxymethyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 78868715
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]acetamide
CID 60501653
(2S)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoylamino]propanoic acid
CID 119943282
2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46452528
2-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55969249

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide (CID 36635694) is trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide is Cc1cccc(N2CCN(CC[C@H](C)NC(=O)[C@H]3C[C@@H]3C)CC2)c1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is GFIKDDRHLPVQDY-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15-5-4-6-18(13-15)23-11-9-22(10-12-23)8-7-17(3)21-20(24)19-14-16(19)2/h4-6,13,16-17,19H,7-12,14H2,1-3H3,(H,21,24)/t16-,17-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 329.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 36635694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).