1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine

C26H38N6O4 — CID 159106714

IUPAC1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
SMILESCN1CCNCC1.COc1cccc(N=C=O)c1.COc1cccc(NC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C13H19N3O2.C8H7NO2.C5H12N2/c1-15-6-8-16(9-7-15)13(17)14-11-4-3-5-12(10-11)18-2;1-11-8-4-2-3-7(5-8)9-6-10;1-7-4-2-6-3-5-7/h3-5,10H,6-9H2,1-2H3,(H,14,17);2-5H,1H3;6H,2-5H2,1H3
InChIKeyKDZAUGZBMOUMQY-UHFFFAOYSA-N
MW498.63 g/mol
LogP2.66
Rot. Bonds4

About 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine

1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine (PubChem CID 159106714) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine.

Molecular Properties

Compound Name1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
PubChem CID159106714
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC Name1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
SMILESCN1CCNCC1.COc1cccc(N=C=O)c1.COc1cccc(NC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C13H19N3O2.C8H7NO2.C5H12N2/c1-15-6-8-16(9-7-15)13(17)14-11-4-3-5-12(10-11)18-2;1-11-8-4-2-3-7(5-8)9-6-10;1-7-4-2-6-3-5-7/h3-5,10H,6-9H2,1-2H3,(H,14,17);2-5H,1H3;6H,2-5H2,1H3
InChIKeyKDZAUGZBMOUMQY-UHFFFAOYSA-N
XLogP2.66
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 161431081
methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
CID 144843117
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N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
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N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490453
N-(3-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113577
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
4-(3-cyanophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113611
N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
CID 47090396
4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
The IUPAC name of 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine (CID 159106714) is 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine.
What is the SMILES notation for 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
The canonical SMILES for 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine is CN1CCNCC1.COc1cccc(N=C=O)c1.COc1cccc(NC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
The InChIKey is KDZAUGZBMOUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C8H7NO2.C5H12N2/c1-15-6-8-16(9-7-15)13(17)14-11-4-3-5-12(10-11)18-2;1-11-8-4-2-3-7(5-8)9-6-10;1-7-4-2-6-3-5-7/h3-5,10H,6-9H2,1-2H3,(H,14,17);2-5H,1H3;6H,2-5H2,1H3.
What are the key properties of 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine has a molecular weight of 498.63 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine is sourced from PubChem (CID 159106714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).