4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C15H27N3O3 — CID 79525940

IUPAC4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CN1CCCNCC1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c19-14(11-18-8-1-6-16-7-9-18)17-10-12-2-4-13(5-3-12)15(20)21/h12-13,16H,1-11H2,(H,17,19)(H,20,21)
InChIKeyXGOVIDCOEOXMIN-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.29
Rot. Bonds5

About 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525940) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79525940
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CN1CCCNCC1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c19-14(11-18-8-1-6-16-7-9-18)17-10-12-2-4-13(5-3-12)15(20)21/h12-13,16H,1-11H2,(H,17,19)(H,20,21)
InChIKeyXGOVIDCOEOXMIN-UHFFFAOYSA-N
XLogP0.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(cyclobutylmethyl)-2-piperazin-1-ylacetamide
CID 43298878
2-(1,4-diazepan-1-yl)-N-(oxan-4-ylmethyl)acetamide
CID 55228378
1-[2-(cyclohexylmethylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907812
ethane;molecular hydrogen;2-piperazin-1-yl-N-(piperidin-4-ylmethyl)acetamide
CID 177321914
N-cyclopropyl-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]acetamide
CID 62839148
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63043303
N-[(1-methylpyrrolidin-3-yl)methyl]-2-piperazin-1-ylacetamide
CID 54927931
4-[[[2-(azetidin-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525505
2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid
CID 79456856
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 62833118

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 79525940) is 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(CN1CCCNCC1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XGOVIDCOEOXMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c19-14(11-18-8-1-6-16-7-9-18)17-10-12-2-4-13(5-3-12)15(20)21/h12-13,16H,1-11H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).