1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine

C26H36Cl2N6O2 — CID 161431081

IUPAC1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine
SMILESCCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1.CCN1CCNCC1.O=C=Nc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O.C7H4ClNO.C6H14N2/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12;8-6-2-1-3-7(4-6)9-5-10;1-2-8-5-3-7-4-6-8/h3-5,10H,2,6-9H2,1H3,(H,15,18);1-4H;7H,2-6H2,1H3
InChIKeyVYACQJLGAXNQPB-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.73
Rot. Bonds4

About 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine

1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine (PubChem CID 161431081) has the molecular formula C26H36Cl2N6O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine.

Molecular Properties

Compound Name1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine
PubChem CID161431081
Molecular FormulaC26H36Cl2N6O2
Molecular Weight535.52 g/mol
Exact Mass534.23
IUPAC Name1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine
SMILESCCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1.CCN1CCNCC1.O=C=Nc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O.C7H4ClNO.C6H14N2/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12;8-6-2-1-3-7(4-6)9-5-10;1-2-8-5-3-7-4-6-8/h3-5,10H,2,6-9H2,1H3,(H,15,18);1-4H;7H,2-6H2,1H3
InChIKeyVYACQJLGAXNQPB-UHFFFAOYSA-N
XLogP4.73
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
CID 158619249
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CID 159106714
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
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CID 19293600
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(3-chlorophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;hydrochloride
CID 169490415
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
CID 154873717
N-(3-chlorophenyl)-4-[2-(4-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110409809
N-(3-chlorophenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561338
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine?
The IUPAC name of 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine (CID 161431081) is 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine.
What is the SMILES notation for 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine?
The canonical SMILES for 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine is CCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1.CCN1CCNCC1.O=C=Nc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine?
The InChIKey is VYACQJLGAXNQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O.C7H4ClNO.C6H14N2/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12;8-6-2-1-3-7(4-6)9-5-10;1-2-8-5-3-7-4-6-8/h3-5,10H,2,6-9H2,1H3,(H,15,18);1-4H;7H,2-6H2,1H3.
What are the key properties of 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine?
1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine has a molecular weight of 535.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine is sourced from PubChem (CID 161431081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).