1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid

C16H23N3O3 — CID 74237686

IUPAC1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid
SMILESCN(C)Cc1cccc(C(=O)N2CCNCC(C(=O)O)C2)c1
InChIInChI=1S/C16H23N3O3/c1-18(2)10-12-4-3-5-13(8-12)15(20)19-7-6-17-9-14(11-19)16(21)22/h3-5,8,14,17H,6-7,9-11H2,1-2H3,(H,21,22)
InChIKeyGPOYWODAURMTFX-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.49
Rot. Bonds4

About 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid

1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid (PubChem CID 74237686) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid
PubChem CID74237686
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid
SMILESCN(C)Cc1cccc(C(=O)N2CCNCC(C(=O)O)C2)c1
InChIInChI=1S/C16H23N3O3/c1-18(2)10-12-4-3-5-13(8-12)15(20)19-7-6-17-9-14(11-19)16(21)22/h3-5,8,14,17H,6-7,9-11H2,1-2H3,(H,21,22)
InChIKeyGPOYWODAURMTFX-UHFFFAOYSA-N
XLogP0.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(dimethylamino)methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 119073175
1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122116998
[3-[(dimethylamino)methyl]phenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612772
[3-[(dimethylamino)methyl]phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575046
1-benzoyl-N-[[3-[(dimethylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 136524441
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120571367
2-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119913340
(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963584
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
CID 70742075

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid (CID 74237686) is 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid is CN(C)Cc1cccc(C(=O)N2CCNCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid?
The InChIKey is GPOYWODAURMTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-18(2)10-12-4-3-5-13(8-12)15(20)19-7-6-17-9-14(11-19)16(21)22/h3-5,8,14,17H,6-7,9-11H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid?
1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).