(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide

C14H16ClN3O — CID 67012255

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
SMILESC[C@H](NCC1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H16ClN3O/c1-9(17-8-10-2-3-10)14(19)18-12-5-4-11(7-16)13(15)6-12/h4-6,9-10,17H,2-3,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyLIHBCBSDLXGMLE-VIFPVBQESA-N
MW277.75 g/mol
LogP2.54
Rot. Bonds5

About (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide

(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide (PubChem CID 67012255) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
PubChem CID67012255
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
SMILESC[C@H](NCC1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H16ClN3O/c1-9(17-8-10-2-3-10)14(19)18-12-5-4-11(7-16)13(15)6-12/h4-6,9-10,17H,2-3,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyLIHBCBSDLXGMLE-VIFPVBQESA-N
XLogP2.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
CID 95344481
2-(3-chloro-4-cyanoanilino)-N-cyclopentylpropanamide
CID 43168430
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46631115
N-(3-chloro-4-cyanophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propanamide
CID 109398109
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
CID 106590860
benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274779
(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 9275660
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide (CID 67012255) is (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide is C[C@H](NCC1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide?
The InChIKey is LIHBCBSDLXGMLE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(17-8-10-2-3-10)14(19)18-12-5-4-11(7-16)13(15)6-12/h4-6,9-10,17H,2-3,8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide has a molecular weight of 277.75 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide is sourced from PubChem (CID 67012255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).