2-(1,4-diazepan-1-yl)adamantane-2-carboxamide

C16H27N3O — CID 62780800

IUPAC2-(1,4-diazepan-1-yl)adamantane-2-carboxamide
SMILESNC(=O)C1(N2CCCNCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H27N3O/c17-15(20)16(19-4-1-2-18-3-5-19)13-7-11-6-12(9-13)10-14(16)8-11/h11-14,18H,1-10H2,(H2,17,20)
InChIKeyIMDSCBUCEHRGPC-UHFFFAOYSA-N
MW277.41 g/mol
LogP0.96
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide

2-(1,4-diazepan-1-yl)adamantane-2-carboxamide (PubChem CID 62780800) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)adamantane-2-carboxamide
PubChem CID62780800
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(1,4-diazepan-1-yl)adamantane-2-carboxamide
SMILESNC(=O)C1(N2CCCNCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H27N3O/c17-15(20)16(19-4-1-2-18-3-5-19)13-7-11-6-12(9-13)10-14(16)8-11/h11-14,18H,1-10H2,(H2,17,20)
InChIKeyIMDSCBUCEHRGPC-UHFFFAOYSA-N
XLogP0.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-piperazin-1-yladamantane-2-carboxylate
CID 62779125
1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
CID 61005750
1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
CID 115999198
3-(1,4-diazepan-1-yl)-2-methyloxolane-3-carboxamide
CID 82719414
3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide
CID 79949170
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
CID 54890527
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
adamantane;urea
CID 68761520
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
1-(1-methylcyclopentyl)-1,4-diazepane
CID 64686822

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide (CID 62780800) is 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide is NC(=O)C1(N2CCCNCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide?
The InChIKey is IMDSCBUCEHRGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c17-15(20)16(19-4-1-2-18-3-5-19)13-7-11-6-12(9-13)10-14(16)8-11/h11-14,18H,1-10H2,(H2,17,20).
What are the key properties of 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide?
2-(1,4-diazepan-1-yl)adamantane-2-carboxamide has a molecular weight of 277.41 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)adamantane-2-carboxamide is sourced from PubChem (CID 62780800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).