N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide

C25H35N3O2 — CID 78813329

IUPACN-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
SMILESCN1CCCN(C(=O)c2ccc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C25H35N3O2/c1-27-7-2-8-28(10-9-27)23(29)22-5-3-18(4-6-22)17-26-24(30)25-14-19-11-20(15-25)13-21(12-19)16-25/h3-6,19-21H,2,7-17H2,1H3,(H,26,30)
InChIKeyXTYUQGFTZYMFRR-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.30
Rot. Bonds4

About N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide

N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide (PubChem CID 78813329) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
PubChem CID78813329
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
SMILESCN1CCCN(C(=O)c2ccc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C25H35N3O2/c1-27-7-2-8-28(10-9-27)23(29)22-5-3-18(4-6-22)17-26-24(30)25-14-19-11-20(15-25)13-21(12-19)16-25/h3-6,19-21H,2,7-17H2,1H3,(H,26,30)
InChIKeyXTYUQGFTZYMFRR-UHFFFAOYSA-N
XLogP3.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 17480900
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(oxolan-2-yl)acetamide
CID 47036071
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
(3R)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 51948137
1-(3-chlorophenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 55714590
(3S)-1,3-dimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 125167077
N-[[4-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]adamantane-1-carboxamide
CID 55805138
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
1-acetyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-4-phenylpiperidine-4-carboxamide
CID 55779960
(1S)-2,2-dichloro-1-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 51868895
N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
CID 18107557

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide (CID 78813329) is N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide is CN1CCCN(C(=O)c2ccc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is XTYUQGFTZYMFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-27-7-2-8-28(10-9-27)23(29)22-5-3-18(4-6-22)17-26-24(30)25-14-19-11-20(15-25)13-21(12-19)16-25/h3-6,19-21H,2,7-17H2,1H3,(H,26,30).
What are the key properties of N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide?
N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 409.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 78813329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).