2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

C13H26N4O3 — CID 82938505

IUPAC2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(CN(C)C)NC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N4O3/c1-11(9-15(2)3)14-13(20)17-6-4-5-16(7-8-17)10-12(18)19/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyGUFXGWGNWXZGJS-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.26
Rot. Bonds5

About 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 82938505) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID82938505
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(CN(C)C)NC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N4O3/c1-11(9-15(2)3)14-13(20)17-6-4-5-16(7-8-17)10-12(18)19/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyGUFXGWGNWXZGJS-UHFFFAOYSA-N
XLogP-0.26
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(dimethylamino)propan-2-yl]piperidine-1-carboxamide
CID 116657221
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]acetic acid
CID 61465895
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766
1-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 82950465
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 55003133
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
N-[4-(dimethylamino)butan-2-yl]pyrrolidine-1-carboxamide
CID 115596643

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 82938505) is 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is CC(CN(C)C)NC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GUFXGWGNWXZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-11(9-15(2)3)14-13(20)17-6-4-5-16(7-8-17)10-12(18)19/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 286.38 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 82938505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).