N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride

C20H22ClN5O3 — CID 174628694

IUPACN-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(C#Cc2ccc(CNC(=O)NN)cc2)cc1NC(C)=O.Cl
InChIInChI=1S/C20H21N5O3.ClH/c1-13(26)23-18-10-9-16(11-19(18)24-14(2)27)6-3-15-4-7-17(8-5-15)12-22-20(28)25-21;/h4-5,7-11H,12,21H2,1-2H3,(H,23,26)(H,24,27)(H2,22,25,28);1H
InChIKeyQPQGLXNTJQBPRL-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.10
Rot. Bonds4

About N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride

N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride (PubChem CID 174628694) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride
PubChem CID174628694
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC NameN-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(C#Cc2ccc(CNC(=O)NN)cc2)cc1NC(C)=O.Cl
InChIInChI=1S/C20H21N5O3.ClH/c1-13(26)23-18-10-9-16(11-19(18)24-14(2)27)6-3-15-4-7-17(8-5-15)12-22-20(28)25-21;/h4-5,7-11H,12,21H2,1-2H3,(H,23,26)(H,24,27)(H2,22,25,28);1H
InChIKeyQPQGLXNTJQBPRL-UHFFFAOYSA-N
XLogP2.10
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide
CID 151828109
N-[3-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethyl]phenyl]acetamide
CID 151709013
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
CID 90968513
CID 90968513
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
CID 107654436
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075
1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
CID 54966584
N-[2-acetamido-4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetamide
CID 134117290
N-[6-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethynyl]-2-pyridinyl]acetamide;dihydrochloride
CID 67030548

Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride (CID 174628694) is N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(C#Cc2ccc(CNC(=O)NN)cc2)cc1NC(C)=O.Cl.
What is the InChIKey of N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride?
The InChIKey is QPQGLXNTJQBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.ClH/c1-13(26)23-18-10-9-16(11-19(18)24-14(2)27)6-3-15-4-7-17(8-5-15)12-22-20(28)25-21;/h4-5,7-11H,12,21H2,1-2H3,(H,23,26)(H,24,27)(H2,22,25,28);1H.
What are the key properties of N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride?
N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 2.10, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetamido-4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 174628694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).