trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide

C20H29N3O2 — CID 95335504

IUPACtrans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCCC(=O)NCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-15-13-18(15)20(25)21-10-9-19(24)22-14-16-5-7-17(8-6-16)23-11-3-2-4-12-23/h5-8,15,18H,2-4,9-14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
InChIKeyMXCSXCDUIARADW-YJBOKZPZSA-N
MW343.47 g/mol
LogP2.46
Rot. Bonds7

About trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide (PubChem CID 95335504) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide
PubChem CID95335504
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nametrans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCCC(=O)NCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-15-13-18(15)20(25)21-10-9-19(24)22-14-16-5-7-17(8-6-16)23-11-3-2-4-12-23/h5-8,15,18H,2-4,9-14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
InChIKeyMXCSXCDUIARADW-YJBOKZPZSA-N
XLogP2.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[3-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 100853179
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 51095858
trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95294533
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291
2-(4-piperidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110648315
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
N-[(4-hydroxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 47148508
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
3-(3,4-difluorophenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 35619171
2-methyl-N-[3-oxo-3-[2-(piperidine-1-carbonyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55669259

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide (CID 95335504) is trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide?
The InChIKey is MXCSXCDUIARADW-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15-13-18(15)20(25)21-10-9-19(24)22-14-16-5-7-17(8-6-16)23-11-3-2-4-12-23/h5-8,15,18H,2-4,9-14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95335504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).