2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid

C14H28N4O3 — CID 62823976

IUPAC2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)C(C)(C)CNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H28N4O3/c1-14(2,16(3)4)11-15-13(21)18-7-5-6-17(8-9-18)10-12(19)20/h5-11H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyJBVINENNKDNKNG-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.13
Rot. Bonds5

About 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823976) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823976
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)C(C)(C)CNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H28N4O3/c1-14(2,16(3)4)11-15-13(21)18-7-5-6-17(8-9-18)10-12(19)20/h5-11H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyJBVINENNKDNKNG-UHFFFAOYSA-N
XLogP0.13
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 82938505
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidin-3-yl]acetic acid
CID 62677015
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
(3S)-1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 81126024
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823597
2-[1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidin-4-yl]oxyacetic acid
CID 63875769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62823976) is 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid is CN(C)C(C)(C)CNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is JBVINENNKDNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-14(2,16(3)4)11-15-13(21)18-7-5-6-17(8-9-18)10-12(19)20/h5-11H2,1-4H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 300.40 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).