trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C18H24ClN3O2 — CID 95294533

IUPACtrans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c1-12-10-14(12)18(24)20-7-6-17(23)21-13-4-5-16(15(19)11-13)22-8-2-3-9-22/h4-5,11-12,14H,2-3,6-10H2,1H3,(H,20,24)(H,21,23)/t12-,14-/m1/s1
InChIKeyPERIWSFGALLSNM-TZMCWYRMSA-N
MW349.86 g/mol
LogP3.04
Rot. Bonds6

About trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 95294533) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID95294533
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Nametrans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c1-12-10-14(12)18(24)20-7-6-17(23)21-13-4-5-16(15(19)11-13)22-8-2-3-9-22/h4-5,11-12,14H,2-3,6-10H2,1H3,(H,20,24)(H,21,23)/t12-,14-/m1/s1
InChIKeyPERIWSFGALLSNM-TZMCWYRMSA-N
XLogP3.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

trans-(1R,2R)-N-[3-(3-chloro-4-imidazol-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95278022
2-methyl-N-[3-oxo-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55668904
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]butanamide
CID 17102767
trans-(1R,2R)-N-[3-(3-acetylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 39895698
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
cis-(1S,2R)-N-[3-(4-chloro-2-methylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 38741503
cis-(1R,2S)-N-[3-[(1-ethylindol-5-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94800980
cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94535759
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
N-[3-(4-cyclopentyloxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 46436271
trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide
CID 95335504

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 95294533) is trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is PERIWSFGALLSNM-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12-10-14(12)18(24)20-7-6-17(23)21-13-4-5-16(15(19)11-13)22-8-2-3-9-22/h4-5,11-12,14H,2-3,6-10H2,1H3,(H,20,24)(H,21,23)/t12-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95294533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).