N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide

C14H13Cl2N3O2 — CID 119040523

IUPACN-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
SMILESN#CC1(NC(=O)C(Cc2ccc(Cl)c(Cl)c2)NC=O)CC1
InChIInChI=1S/C14H13Cl2N3O2/c15-10-2-1-9(5-11(10)16)6-12(18-8-20)13(21)19-14(7-17)3-4-14/h1-2,5,8,12H,3-4,6H2,(H,18,20)(H,19,21)
InChIKeyONKWBKDRUJYVTP-UHFFFAOYSA-N
MW326.18 g/mol
LogP1.82
Rot. Bonds6

About N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide

N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide (PubChem CID 119040523) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
PubChem CID119040523
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC NameN-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
SMILESN#CC1(NC(=O)C(Cc2ccc(Cl)c(Cl)c2)NC=O)CC1
InChIInChI=1S/C14H13Cl2N3O2/c15-10-2-1-9(5-11(10)16)6-12(18-8-20)13(21)19-14(7-17)3-4-14/h1-2,5,8,12H,3-4,6H2,(H,18,20)(H,19,21)
InChIKeyONKWBKDRUJYVTP-UHFFFAOYSA-N
XLogP1.82
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 123859125
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 129164758
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
CID 129164668
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 129164755
N-[(2R)-1-(3,4-dichlorophenyl)propan-2-yl]formamide
CID 171093295
N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164681
N-[(2R)-3-(3,4-dichlorophenyl)-1-[(3S)-3-methylmorpholin-4-yl]-1-oxopropan-2-yl]formamide
CID 124729956
1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 123850106
2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 174200395
tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
CID 129164747
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide (CID 119040523) is N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide is N#CC1(NC(=O)C(Cc2ccc(Cl)c(Cl)c2)NC=O)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide?
The InChIKey is ONKWBKDRUJYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c15-10-2-1-9(5-11(10)16)6-12(18-8-20)13(21)19-14(7-17)3-4-14/h1-2,5,8,12H,3-4,6H2,(H,18,20)(H,19,21).
What are the key properties of N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide?
N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide has a molecular weight of 326.18 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide is sourced from PubChem (CID 119040523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).