(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide

C21H25ClN4O3 — CID 25357702

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
SMILESCC1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3/c1-14-9-11-25(12-10-14)17-5-3-16(4-6-17)23-15(2)21(27)24-20-8-7-18(26(28)29)13-19(20)22/h3-8,13-15,23H,9-12H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyHSZNYXPPYQBADE-HNNXBMFYSA-N
MW416.91 g/mol
LogP4.92
Rot. Bonds6

About (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide (PubChem CID 25357702) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
PubChem CID25357702
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
SMILESCC1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3/c1-14-9-11-25(12-10-14)17-5-3-16(4-6-17)23-15(2)21(27)24-20-8-7-18(26(28)29)13-19(20)22/h3-8,13-15,23H,9-12H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyHSZNYXPPYQBADE-HNNXBMFYSA-N
XLogP4.92
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 8023654
N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 4793201
(2R)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040883
(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040882
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide
CID 45281513
N-(2-chloro-4-nitrophenyl)-2-(4-hydroxypiperidin-1-yl)propanamide
CID 46801980
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
(2S)-N-(2,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25351726
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2R)-N-(3-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25352661
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide
CID 50881198

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide (CID 25357702) is (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide is CC1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
The InChIKey is HSZNYXPPYQBADE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-14-9-11-25(12-10-14)17-5-3-16(4-6-17)23-15(2)21(27)24-20-8-7-18(26(28)29)13-19(20)22/h3-8,13-15,23H,9-12H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide has a molecular weight of 416.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide is sourced from PubChem (CID 25357702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).