(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide

C19H22ClN3O3 — CID 41040882

IUPAC(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
SMILESC[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-12(21-14-7-5-13(6-8-14)19(2,3)4)18(24)22-17-10-9-15(23(25)26)11-16(17)20/h5-12,21H,1-4H3,(H,22,24)/t12-/m0/s1
InChIKeyDTTRBDDCQMAIPW-LBPRGKRZSA-N
MW375.86 g/mol
LogP4.98
Rot. Bonds5

About (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide

(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide (PubChem CID 41040882) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
PubChem CID41040882
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
SMILESC[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-12(21-14-7-5-13(6-8-14)19(2,3)4)18(24)22-17-10-9-15(23(25)26)11-16(17)20/h5-12,21H,1-4H3,(H,22,24)/t12-/m0/s1
InChIKeyDTTRBDDCQMAIPW-LBPRGKRZSA-N
XLogP4.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040883
(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
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25357702
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide
CID 45281513
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide (CID 41040882) is (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide is C[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide?
The InChIKey is DTTRBDDCQMAIPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-12(21-14-7-5-13(6-8-14)19(2,3)4)18(24)22-17-10-9-15(23(25)26)11-16(17)20/h5-12,21H,1-4H3,(H,22,24)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide?
(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide has a molecular weight of 375.86 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide is sourced from PubChem (CID 41040882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).