(2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide

C17H24ClN3O4 — CID 7406072

IUPAC(2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(NC(=O)CNC(=O)CN(C(=O)[C@H](C)Cl)C(C)C)cc1
InChIInChI=1S/C17H24ClN3O4/c1-11(2)21(17(24)12(3)18)10-16(23)19-9-15(22)20-13-5-7-14(25-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyPRZPUHFNORSAKI-LBPRGKRZSA-N
MW369.85 g/mol
LogP1.61
Rot. Bonds8

About (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide

(2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide (PubChem CID 7406072) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
PubChem CID7406072
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name(2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(NC(=O)CNC(=O)CN(C(=O)[C@H](C)Cl)C(C)C)cc1
InChIInChI=1S/C17H24ClN3O4/c1-11(2)21(17(24)12(3)18)10-16(23)19-9-15(22)20-13-5-7-14(25-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyPRZPUHFNORSAKI-LBPRGKRZSA-N
XLogP1.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 3537468
2-chloro-N-cyclopropyl-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]propanamide
CID 5087238
2-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 3569142
2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-propan-2-ylacetamide
CID 8818117
(2S)-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)butanamide
CID 7337594
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
N-[2-(4-methoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 112998708
N-butyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 4641506
(2S)-N-(cyclopropylmethyl)-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 7362538
N-[2-(4-methoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 771979
2-(4-hydroxyphenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]acetamide
CID 122191191
ethyl 2-[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]acetate
CID 61021199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide (CID 7406072) is (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide is COc1ccc(NC(=O)CNC(=O)CN(C(=O)[C@H](C)Cl)C(C)C)cc1.
What is the InChIKey of (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide?
The InChIKey is PRZPUHFNORSAKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-11(2)21(17(24)12(3)18)10-16(23)19-9-15(22)20-13-5-7-14(25-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide?
(2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide has a molecular weight of 369.85 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 7406072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).