2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

C13H26N4O3 — CID 63699766

IUPAC2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)CCN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N4O3/c1-14(2)7-8-15(3)13(20)17-6-4-5-16(9-10-17)11-12(18)19/h4-11H2,1-3H3,(H,18,19)
InChIKeyCQINOEDLMYULKM-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.31
Rot. Bonds5

About 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 63699766) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID63699766
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)CCN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N4O3/c1-14(2)7-8-15(3)13(20)17-6-4-5-16(9-10-17)11-12(18)19/h4-11H2,1-3H3,(H,18,19)
InChIKeyCQINOEDLMYULKM-UHFFFAOYSA-N
XLogP-0.31
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 106917007
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825537
2-[4-[cyclopentylmethyl(methyl)carbamoyl]piperazin-1-yl]acetic acid
CID 63657971
2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63691291
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 82938505
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825543
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
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-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 63699766) is 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is CN(C)CCN(C)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CQINOEDLMYULKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-14(2)7-8-15(3)13(20)17-6-4-5-16(9-10-17)11-12(18)19/h4-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 286.38 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 63699766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).