trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide

C23H34N4O3 — CID 97238780

IUPACtrans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@H]3C)c2)CC1
InChIInChI=1S/C23H34N4O3/c1-15(2)24-21(28)14-26(4)19-8-10-27(11-9-19)23(30)17-6-5-7-18(13-17)25-22(29)20-12-16(20)3/h5-7,13,15-16,19-20H,8-12,14H2,1-4H3,(H,24,28)(H,25,29)/t16-,20-/m1/s1
InChIKeyWAXKNGLMEBKUAP-OXQOHEQNSA-N
MW414.55 g/mol
LogP2.34
Rot. Bonds7

About trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 97238780) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
PubChem CID97238780
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametrans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@H]3C)c2)CC1
InChIInChI=1S/C23H34N4O3/c1-15(2)24-21(28)14-26(4)19-8-10-27(11-9-19)23(30)17-6-5-7-18(13-17)25-22(29)20-12-16(20)3/h5-7,13,15-16,19-20H,8-12,14H2,1-4H3,(H,24,28)(H,25,29)/t16-,20-/m1/s1
InChIKeyWAXKNGLMEBKUAP-OXQOHEQNSA-N
XLogP2.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 75386847
2-[cyclohexyl(methyl)amino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54817312
2-methyl-N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119562707
N-[3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55650668
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
N-[3-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 55651270
2-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 55647883
2-methyl-N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 55650507
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-[[1-[4-[ethyl(methyl)amino]benzoyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
CID 71911891
N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 120655838

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide (CID 97238780) is trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide is CC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@H]3C)c2)CC1.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is WAXKNGLMEBKUAP-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-15(2)24-21(28)14-26(4)19-8-10-27(11-9-19)23(30)17-6-5-7-18(13-17)25-22(29)20-12-16(20)3/h5-7,13,15-16,19-20H,8-12,14H2,1-4H3,(H,24,28)(H,25,29)/t16-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-[3-[4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carbonyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97238780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).