2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

C14H26N4O3 — CID 62823597

IUPAC2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN1CCC(CNC(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C14H26N4O3/c1-16-6-3-12(10-16)9-15-14(21)18-5-2-4-17(7-8-18)11-13(19)20/h12H,2-11H2,1H3,(H,15,21)(H,19,20)
InChIKeyLQZWEINSXCYJFK-UHFFFAOYSA-N
MW298.39 g/mol
LogP-0.26
Rot. Bonds4

About 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823597) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823597
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN1CCC(CNC(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C14H26N4O3/c1-16-6-3-12(10-16)9-15-14(21)18-5-2-4-17(7-8-18)11-13(19)20/h12H,2-11H2,1H3,(H,15,21)(H,19,20)
InChIKeyLQZWEINSXCYJFK-UHFFFAOYSA-N
XLogP-0.26
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 107297352
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
2-[4-[(1-methylpyrrolidin-3-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 61465103
3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide
CID 116654402
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
2-[4-[(4-methylmorpholin-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79083458
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
2-[4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79360162
2-[4-(2-cyclopentylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61205575
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62823597) is 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is CN1CCC(CNC(=O)N2CCCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is LQZWEINSXCYJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-16-6-3-12(10-16)9-15-14(21)18-5-2-4-17(7-8-18)11-13(19)20/h12H,2-11H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 298.39 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).