(2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide

C19H23BrN2O2 — CID 40803252

IUPAC(2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide
SMILESCC(C)(C)[C@H](Br)C(=O)NCCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H23BrN2O2/c1-19(2,3)17(20)18(24)21-12-11-16(23)22-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,17H,11-12H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyYISMDHRCLNECQP-QGZVFWFLSA-N
MW391.31 g/mol
LogP4.09
Rot. Bonds5

About (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide

(2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide (PubChem CID 40803252) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide
PubChem CID40803252
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name(2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide
SMILESCC(C)(C)[C@H](Br)C(=O)NCCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H23BrN2O2/c1-19(2,3)17(20)18(24)21-12-11-16(23)22-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,17H,11-12H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyYISMDHRCLNECQP-QGZVFWFLSA-N
XLogP4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
2-bromo-3-methyl-N-naphthalen-1-ylbutanamide
CID 4074049
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
3-fluoro-N-naphthalen-1-ylpropanamide
CID 67224476
1-naphthalen-1-yl-3-[2-(propan-2-ylamino)ethyl]urea
CID 62664928
2-bromo-2-fluoro-N-naphthalen-1-ylacetamide
CID 163361767
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-naphthalen-1-ylacetamide
CID 9457130
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
1-(2,2-dimethyl-4-oxopentan-3-yl)-3-naphthalen-1-ylurea;ethane
CID 145466012
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-naphthalen-1-ylacetamide
CID 86786954
3-methylsulfonyl-N-naphthalen-1-ylpropanamide
CID 127504646

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide?
The IUPAC name of (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide (CID 40803252) is (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide.
What is the SMILES notation for (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide?
The canonical SMILES for (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide is CC(C)(C)[C@H](Br)C(=O)NCCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide?
The InChIKey is YISMDHRCLNECQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-19(2,3)17(20)18(24)21-12-11-16(23)22-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,17H,11-12H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1.
What are the key properties of (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide?
(2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide has a molecular weight of 391.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3,3-dimethyl-N-[3-(naphthalen-1-ylamino)-3-oxopropyl]butanamide is sourced from PubChem (CID 40803252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).