N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

C23H32N4O4 — CID 108546244

IUPACN-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1
InChIInChI=1S/C23H32N4O4/c1-16(28)24-19-8-5-7-17(13-19)21(30)25-9-6-10-26(12-11-25)22(31)18-14-20(29)27(15-18)23(2,3)4/h5,7-8,13,18H,6,9-12,14-15H2,1-4H3,(H,24,28)
InChIKeyOEEIFJDKYABKNX-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.97
Rot. Bonds3

About N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 108546244) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID108546244
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1
InChIInChI=1S/C23H32N4O4/c1-16(28)24-19-8-5-7-17(13-19)21(30)25-9-6-10-26(12-11-25)22(31)18-14-20(29)27(15-18)23(2,3)4/h5,7-8,13,18H,6,9-12,14-15H2,1-4H3,(H,24,28)
InChIKeyOEEIFJDKYABKNX-UHFFFAOYSA-N
XLogP1.97
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
CID 108534461
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546247
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
3-acetamido-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)benzamide
CID 110746066
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
1-tert-butyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535476
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 17118877
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 108546244) is N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1.
What is the InChIKey of N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is OEEIFJDKYABKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16(28)24-19-8-5-7-17(13-19)21(30)25-9-6-10-26(12-11-25)22(31)18-14-20(29)27(15-18)23(2,3)4/h5,7-8,13,18H,6,9-12,14-15H2,1-4H3,(H,24,28).
What are the key properties of N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 108546244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).