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

C13H25N5O3 — CID 83018037

IUPAC2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN1CCN(NC(=O)N2CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C13H25N5O3/c1-15-5-9-18(10-6-15)14-13(21)17-4-2-3-16(7-8-17)11-12(19)20/h2-11H2,1H3,(H,14,21)(H,19,20)
InChIKeyAXXGSMYYXSUUJJ-UHFFFAOYSA-N
MW299.38 g/mol
LogP-1.05
Rot. Bonds3

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

2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 83018037) has the molecular formula C13H25N5O3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID83018037
Molecular FormulaC13H25N5O3
Molecular Weight299.38 g/mol
Exact Mass299.20
IUPAC Name2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN1CCN(NC(=O)N2CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C13H25N5O3/c1-15-5-9-18(10-6-15)14-13(21)17-4-2-3-16(7-8-17)11-12(19)20/h2-11H2,1H3,(H,14,21)(H,19,20)
InChIKeyAXXGSMYYXSUUJJ-UHFFFAOYSA-N
XLogP-1.05
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 83019678
N-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 116657327
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
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-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 82938505
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 83018037) is 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is CN1CCN(NC(=O)N2CCCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is AXXGSMYYXSUUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O3/c1-15-5-9-18(10-6-15)14-13(21)17-4-2-3-16(7-8-17)11-12(19)20/h2-11H2,1H3,(H,14,21)(H,19,20).
What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 299.38 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 83018037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).