N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide

C18H29N3O — CID 95899527

IUPACN,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc([C@@H](C)N2CCCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C18H29N3O/c1-15-7-5-8-17(13-15)16(2)21-10-6-9-20(11-12-21)14-18(22)19(3)4/h5,7-8,13,16H,6,9-12,14H2,1-4H3/t16-/m1/s1
InChIKeyHDYCJTUWDJKOHL-MRXNPFEDSA-N
MW303.45 g/mol
LogP2.15
Rot. Bonds4

About N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 95899527) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide
PubChem CID95899527
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc([C@@H](C)N2CCCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C18H29N3O/c1-15-7-5-8-17(13-15)16(2)21-10-6-9-20(11-12-21)14-18(22)19(3)4/h5,7-8,13,16H,6,9-12,14H2,1-4H3/t16-/m1/s1
InChIKeyHDYCJTUWDJKOHL-MRXNPFEDSA-N
XLogP2.15
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30738897
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46444318
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30988567
2-[4-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 46480250
N,N-dimethyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81361311
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46403514
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78897984
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide (CID 95899527) is N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide is Cc1cccc([C@@H](C)N2CCCN(CC(=O)N(C)C)CC2)c1.
What is the InChIKey of N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is HDYCJTUWDJKOHL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O/c1-15-7-5-8-17(13-15)16(2)21-10-6-9-20(11-12-21)14-18(22)19(3)4/h5,7-8,13,16H,6,9-12,14H2,1-4H3/t16-/m1/s1.
What are the key properties of N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 303.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 95899527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).