formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

C19H31N3O4 — CID 154908638

IUPACformic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1N1CCCN(C(=O)NCCC(C)CO)CC1.O=CO
InChIInChI=1S/C18H29N3O2.CH2O2/c1-15(14-22)8-9-19-18(23)21-11-5-10-20(12-13-21)17-7-4-3-6-16(17)2;2-1-3/h3-4,6-7,15,22H,5,8-14H2,1-2H3,(H,19,23);1H,(H,2,3)
InChIKeyQTZMWDQUYSQSNF-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.94
Rot. Bonds5

About formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 154908638) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Nameformic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID154908638
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Nameformic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1N1CCCN(C(=O)NCCC(C)CO)CC1.O=CO
InChIInChI=1S/C18H29N3O2.CH2O2/c1-15(14-22)8-9-19-18(23)21-11-5-10-20(12-13-21)17-7-4-3-6-16(17)2;2-1-3/h3-4,6-7,15,22H,5,8-14H2,1-2H3,(H,19,23);1H,(H,2,3)
InChIKeyQTZMWDQUYSQSNF-UHFFFAOYSA-N
XLogP1.94
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
4-(2-methylphenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 18129546
4-(2,5-dimethylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110710
4-(2-methylphenyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]piperazine-1-carboxamide
CID 25479399
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623
N-[2-(furan-2-yl)ethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18106072
4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110767
N-[2-(3-chlorophenyl)ethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113110979
2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one
CID 70705717
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756
N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166623691
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324

Frequently Asked Questions

What is the IUPAC name of formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide (CID 154908638) is formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1ccccc1N1CCCN(C(=O)NCCC(C)CO)CC1.O=CO.
What is the InChIKey of formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QTZMWDQUYSQSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.CH2O2/c1-15(14-22)8-9-19-18(23)21-11-5-10-20(12-13-21)17-7-4-3-6-16(17)2;2-1-3/h3-4,6-7,15,22H,5,8-14H2,1-2H3,(H,19,23);1H,(H,2,3).
What are the key properties of formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide?
formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 365.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 154908638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).