4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide

C14H21N3O2 — CID 106237505

IUPAC4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNCCCCC(N)=O
InChIInChI=1S/C14H21N3O2/c1-10-8-11(14(16)19)5-6-12(10)9-17-7-3-2-4-13(15)18/h5-6,8,17H,2-4,7,9H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyDLEBTUXUUNZYFL-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.84
Rot. Bonds8

About 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide

4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide (PubChem CID 106237505) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide
PubChem CID106237505
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNCCCCC(N)=O
InChIInChI=1S/C14H21N3O2/c1-10-8-11(14(16)19)5-6-12(10)9-17-7-3-2-4-13(15)18/h5-6,8,17H,2-4,7,9H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyDLEBTUXUUNZYFL-UHFFFAOYSA-N
XLogP0.84
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-hydroxypentylamino)methyl]-3-methylbenzamide
CID 107317528
4-[(2,2-dimethylpropylamino)methyl]-3-methylbenzamide
CID 114479983
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzamide
CID 114479915
4-[[(4-hydroxyphenyl)methylamino]methyl]-3-methylbenzamide
CID 114480871
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-methylbenzamide
CID 114480854
4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3-methylbenzamide
CID 114480433
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
3-methyl-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzamide
CID 114480189
4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide
CID 106147368
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
5-[(4-methyl-3-pyridinyl)methylamino]pentanamide
CID 106234501

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide?
The IUPAC name of 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide (CID 106237505) is 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide?
The canonical SMILES for 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CNCCCCC(N)=O.
What is the InChIKey of 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide?
The InChIKey is DLEBTUXUUNZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-8-11(14(16)19)5-6-12(10)9-17-7-3-2-4-13(15)18/h5-6,8,17H,2-4,7,9H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide?
4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide has a molecular weight of 263.34 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide is sourced from PubChem (CID 106237505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).