trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide

C17H25N3O — CID 25344418

IUPACtrans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)[C@H]2C[C@@H]2C)ccc1N1CCN(C)CC1
InChIInChI=1S/C17H25N3O/c1-12-11-15(12)17(21)18-14-4-5-16(13(2)10-14)20-8-6-19(3)7-9-20/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,18,21)/t12-,15-/m0/s1
InChIKeyDBISQDJWGSHVGD-WFASDCNBSA-N
MW287.41 g/mol
LogP2.34
Rot. Bonds3

About trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 25344418) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID25344418
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Nametrans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)[C@H]2C[C@@H]2C)ccc1N1CCN(C)CC1
InChIInChI=1S/C17H25N3O/c1-12-11-15(12)17(21)18-14-4-5-16(13(2)10-14)20-8-6-19(3)7-9-20/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,18,21)/t12-,15-/m0/s1
InChIKeyDBISQDJWGSHVGD-WFASDCNBSA-N
XLogP2.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylcyclopropanecarbonyl)amino]-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 55669195
1-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55871843
5-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 39727257
2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
3-[(2-methylcyclopropanecarbonyl)amino]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517981
(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95034477
2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 47928009
1-(4-methoxyphenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55566446
N-[4-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55457161
(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 94797180
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide (CID 25344418) is trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide is Cc1cc(NC(=O)[C@H]2C[C@@H]2C)ccc1N1CCN(C)CC1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is DBISQDJWGSHVGD-WFASDCNBSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-11-15(12)17(21)18-14-4-5-16(13(2)10-14)20-8-6-19(3)7-9-20/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,18,21)/t12-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 2.34, 3 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-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 25344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).