N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide

C20H31N3O2 — CID 110811775

IUPACN-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-16-6-8-17(9-7-16)10-11-18(24)22-12-5-13-23(15-14-22)19(25)21-20(2,3)4/h6-9H,5,10-15H2,1-4H3,(H,21,25)
InChIKeyBZRDVWSHDISLFX-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.97
Rot. Bonds3

About N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 110811775) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
PubChem CID110811775
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-16-6-8-17(9-7-16)10-11-18(24)22-12-5-13-23(15-14-22)19(25)21-20(2,3)4/h6-9H,5,10-15H2,1-4H3,(H,21,25)
InChIKeyBZRDVWSHDISLFX-UHFFFAOYSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
N-tert-butyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810943
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811807
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
N-tert-butyl-4-pentanoyl-1,4-diazepane-1-carboxamide
CID 110811353
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
N-tert-butyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813796
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide (CID 110811775) is N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide is Cc1ccc(CCC(=O)N2CCCN(C(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BZRDVWSHDISLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16-6-8-17(9-7-16)10-11-18(24)22-12-5-13-23(15-14-22)19(25)21-20(2,3)4/h6-9H,5,10-15H2,1-4H3,(H,21,25).
What are the key properties of N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).