N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

C25H33N3O3 — CID 108547145

IUPACN-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-17(29)26-22-5-2-4-21(13-22)23(30)27-6-3-7-28(9-8-27)24(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h2,4-5,13,18-20H,3,6-12,14-16H2,1H3,(H,26,29)
InChIKeyCQQGAZNAXVNIPW-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.54
Rot. Bonds3

About N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 108547145) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID108547145
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-17(29)26-22-5-2-4-21(13-22)23(30)27-6-3-7-28(9-8-27)24(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h2,4-5,13,18-20H,3,6-12,14-16H2,1H3,(H,26,29)
InChIKeyCQQGAZNAXVNIPW-UHFFFAOYSA-N
XLogP3.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-2-(1-adamantyl)acetamide
CID 108550975
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547121
4-(3-acetamidobenzoyl)-N-cyclopentylpiperazine-1-carboxamide
CID 110812202
4-(3-acetamidobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38724570
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 55474093
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110809208

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 108547145) is N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is CQQGAZNAXVNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(29)26-22-5-2-4-21(13-22)23(30)27-6-3-7-28(9-8-27)24(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h2,4-5,13,18-20H,3,6-12,14-16H2,1H3,(H,26,29).
What are the key properties of N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 108547145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).