2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide

C19H26ClN3O4 — CID 2549179

IUPAC2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H26ClN3O4/c1-12(2)17(19(25)21-13-7-5-3-4-6-8-13)22-18(24)15-11-14(23(26)27)9-10-16(15)20/h9-13,17H,3-8H2,1-2H3,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyKBBXIZUOFRQYDW-KRWDZBQOSA-N
MW395.89 g/mol
LogP3.84
Rot. Bonds6

About 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide

2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide (PubChem CID 2549179) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
PubChem CID2549179
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H26ClN3O4/c1-12(2)17(19(25)21-13-7-5-3-4-6-8-13)22-18(24)15-11-14(23(26)27)9-10-16(15)20/h9-13,17H,3-8H2,1-2H3,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyKBBXIZUOFRQYDW-KRWDZBQOSA-N
XLogP3.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide (CID 2549179) is 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide is CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC1CCCCCC1.
What is the InChIKey of 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
The InChIKey is KBBXIZUOFRQYDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-12(2)17(19(25)21-13-7-5-3-4-6-8-13)22-18(24)15-11-14(23(26)27)9-10-16(15)20/h9-13,17H,3-8H2,1-2H3,(H,21,25)(H,22,24)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide has a molecular weight of 395.89 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 2549179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).