N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride

C14H20Cl2N4O2 — CID 154703255

IUPACN-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
SMILESCl.NC(=O)C(CCCN/C(N)=C/Cl)NC(=O)c1ccccc1
InChIInChI=1S/C14H19ClN4O2.ClH/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;/h1-3,5-6,9,11,18H,4,7-8,16H2,(H2,17,20)(H,19,21);1H/b12-9+;
InChIKeyLJUDHPBWNFJRNA-NBYYMMLRSA-N
MW347.25 g/mol
LogP1.06
Rot. Bonds8

About N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride

N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride (PubChem CID 154703255) has the molecular formula C14H20Cl2N4O2 and a molecular weight of 347.25 g/mol. Its IUPAC name is N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
PubChem CID154703255
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.25 g/mol
Exact Mass346.10
IUPAC NameN-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
SMILESCl.NC(=O)C(CCCN/C(N)=C/Cl)NC(=O)c1ccccc1
InChIInChI=1S/C14H19ClN4O2.ClH/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;/h1-3,5-6,9,11,18H,4,7-8,16H2,(H2,17,20)(H,19,21);1H/b12-9+;
InChIKeyLJUDHPBWNFJRNA-NBYYMMLRSA-N
XLogP1.06
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 154706012
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
CID 166634442
N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide
CID 71716214
N-[1-amino-6-(benzenesulfonyl)-1-oxohexan-2-yl]benzamide
CID 70019861
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-(12-aminododecyl)-2-benzamidobutanediamide
CID 502144
(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
CID 7005101

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride (CID 154703255) is N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride is Cl.NC(=O)C(CCCN/C(N)=C/Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride?
The InChIKey is LJUDHPBWNFJRNA-NBYYMMLRSA-N. The full InChI is InChI=1S/C14H19ClN4O2.ClH/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;/h1-3,5-6,9,11,18H,4,7-8,16H2,(H2,17,20)(H,19,21);1H/b12-9+;.
What are the key properties of N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride?
N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride has a molecular weight of 347.25 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 154703255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).