3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide

C15H22N4O2 — CID 62839603

IUPAC3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)CN2CCCNCC2)c1
InChIInChI=1S/C15H22N4O2/c16-15(21)13-4-1-3-12(9-13)10-18-14(20)11-19-7-2-5-17-6-8-19/h1,3-4,9,17H,2,5-8,10-11H2,(H2,16,21)(H,18,20)
InChIKeyRUXVQZFCFVBNIV-UHFFFAOYSA-N
MW290.37 g/mol
LogP-0.30
Rot. Bonds5

About 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide

3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide (PubChem CID 62839603) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide
PubChem CID62839603
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)CN2CCCNCC2)c1
InChIInChI=1S/C15H22N4O2/c16-15(21)13-4-1-3-12(9-13)10-18-14(20)11-19-7-2-5-17-6-8-19/h1,3-4,9,17H,2,5-8,10-11H2,(H2,16,21)(H,18,20)
InChIKeyRUXVQZFCFVBNIV-UHFFFAOYSA-N
XLogP-0.30
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
2-(1,4-diazepan-1-yl)-N-[(4-hydroxyphenyl)methyl]acetamide
CID 114332159
N-[(4-cyanophenyl)methyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62837229
2-(1,4-diazepan-1-yl)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 62838993
N-[2-(3-chlorophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 43348758
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334
3-[[(2-chloroacetyl)amino]methyl]benzamide
CID 61251496

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide (CID 62839603) is 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)CN2CCCNCC2)c1.
What is the InChIKey of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide?
The InChIKey is RUXVQZFCFVBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c16-15(21)13-4-1-3-12(9-13)10-18-14(20)11-19-7-2-5-17-6-8-19/h1,3-4,9,17H,2,5-8,10-11H2,(H2,16,21)(H,18,20).
What are the key properties of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide?
3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide has a molecular weight of 290.37 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide is sourced from PubChem (CID 62839603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).