N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide

C15H21ClN4O2 — CID 166634442

IUPACN-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
SMILESNC(=O)[C@H](CCCC/N=C(/N)CCl)NC(=O)c1ccccc1
InChIInChI=1S/C15H21ClN4O2/c16-10-13(17)19-9-5-4-8-12(14(18)21)20-15(22)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,17,19)(H2,18,21)(H,20,22)/t12-/m0/s1
InChIKeyLXHVEMWJSQIYGG-LBPRGKRZSA-N
MW324.81 g/mol
LogP1.04
Rot. Bonds9

About N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide

N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide (PubChem CID 166634442) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
PubChem CID166634442
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC NameN-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
SMILESNC(=O)[C@H](CCCC/N=C(/N)CCl)NC(=O)c1ccccc1
InChIInChI=1S/C15H21ClN4O2/c16-10-13(17)19-9-5-4-8-12(14(18)21)20-15(22)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,17,19)(H2,18,21)(H,20,22)/t12-/m0/s1
InChIKeyLXHVEMWJSQIYGG-LBPRGKRZSA-N
XLogP1.04
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide
CID 71716214
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
N-[(2S)-1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 154706012
N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 154703255
N-[1-amino-6-(benzenesulfonyl)-1-oxohexan-2-yl]benzamide
CID 70019861
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide (CID 166634442) is N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide is NC(=O)[C@H](CCCC/N=C(/N)CCl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide?
The InChIKey is LXHVEMWJSQIYGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c16-10-13(17)19-9-5-4-8-12(14(18)21)20-15(22)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,17,19)(H2,18,21)(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide?
N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide has a molecular weight of 324.81 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 166634442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).