2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

C10H19N3O3 — CID 62825178

IUPAC2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-11(2)10(16)13-5-3-4-12(6-7-13)8-9(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyQVYGOCKKWXQTFB-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.24
Rot. Bonds2

About 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825178) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825178
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-11(2)10(16)13-5-3-4-12(6-7-13)8-9(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyQVYGOCKKWXQTFB-UHFFFAOYSA-N
XLogP-0.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825537
2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 106917007
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[methyl(3-methylbutan-2-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 61200830
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 82938505
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[4-[cyclopropyl(cyclopropylmethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 64520803
4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 20603350

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (CID 62825178) is 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is CN(C)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QVYGOCKKWXQTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-11(2)10(16)13-5-3-4-12(6-7-13)8-9(14)15/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 229.28 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).