4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide

C20H31N3O2 — CID 71923749

IUPAC4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(c2ccccc2C)C(C)(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-15-9-6-7-10-17(15)18(20(3,4)5)21-19(25)23-12-8-11-22(13-14-23)16(2)24/h6-7,9-10,18H,8,11-14H2,1-5H3,(H,21,25)
InChIKeyNQNCSYLQVOFEAR-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.35
Rot. Bonds2

About 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 71923749) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID71923749
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(c2ccccc2C)C(C)(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-15-9-6-7-10-17(15)18(20(3,4)5)21-19(25)23-12-8-11-22(13-14-23)16(2)24/h6-7,9-10,18H,8,11-14H2,1-5H3,(H,21,25)
InChIKeyNQNCSYLQVOFEAR-UHFFFAOYSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 96563116
2-(cyclopropylmethylamino)-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]acetamide;hydrochloride
CID 119808436
2-amino-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-3-methoxypropanamide
CID 120992155
4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 99626790
4-acetyl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 95134239
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-3-methylpyrazine-2-carboxamide
CID 154842733
4-[[2,2-dimethyl-1-(2-methylphenyl)propyl]amino]cyclohexane-1-carboxylic acid
CID 122031830
3-(hydroxymethyl)-N-[2-methyl-1-(2-methylphenyl)propyl]piperidine-1-carboxamide
CID 111118185
(3S)-N-[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 97319934
N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 75424723
N-(2,2,2-tribromo-1-phenylethyl)piperidine-1-carboxamide
CID 3673629

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide (CID 71923749) is 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC(c2ccccc2C)C(C)(C)C)CC1.
What is the InChIKey of 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is NQNCSYLQVOFEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-9-6-7-10-17(15)18(20(3,4)5)21-19(25)23-12-8-11-22(13-14-23)16(2)24/h6-7,9-10,18H,8,11-14H2,1-5H3,(H,21,25).
What are the key properties of 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71923749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).