trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide

C19H29N3O — CID 95981037

IUPACtrans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O/c1-14-12-18(14)19(23)20-16-4-6-17(7-5-16)22-10-8-15(9-11-22)13-21(2)3/h4-7,14-15,18H,8-13H2,1-3H3,(H,20,23)/t14-,18-/m1/s1
InChIKeyGVHLKOWQSAITOY-RDTXWAMCSA-N
MW315.46 g/mol
LogP3.06
Rot. Bonds5

About trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 95981037) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID95981037
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Nametrans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O/c1-14-12-18(14)19(23)20-16-4-6-17(7-5-16)22-10-8-15(9-11-22)13-21(2)3/h4-7,14-15,18H,8-13H2,1-3H3,(H,20,23)/t14-,18-/m1/s1
InChIKeyGVHLKOWQSAITOY-RDTXWAMCSA-N
XLogP3.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.06
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

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
trans-(1S,2S)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023008
cis-(1S,2R)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023007
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
N-[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 119624288
4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide
CID 166319625
4-[(2-methylcyclopropanecarbonyl)amino]-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 71896742
trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981803
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
2-(4-fluorophenyl)-N-[4-(4-hydroxypiperidin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 71941507
N-[4-(chloromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114299958
trans-(1R,2R)-2-[(4-morpholin-4-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27516821

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide (CID 95981037) is trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is GVHLKOWQSAITOY-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H29N3O/c1-14-12-18(14)19(23)20-16-4-6-17(7-5-16)22-10-8-15(9-11-22)13-21(2)3/h4-7,14-15,18H,8-13H2,1-3H3,(H,20,23)/t14-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95981037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).