N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide

C20H32N4O — CID 109497184

IUPACN-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NC(C)CC)c1
InChIInChI=1S/C20H32N4O/c1-6-8-9-13-24(5)20(21-4)22-15-17-11-10-12-18(14-17)19(25)23-16(3)7-2/h6,10-12,14,16H,1,7-9,13,15H2,2-5H3,(H,21,22)(H,23,25)
InChIKeyNUPXLKPZABBCQX-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.19
Rot. Bonds9

About N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide

N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 109497184) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
PubChem CID109497184
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NC(C)CC)c1
InChIInChI=1S/C20H32N4O/c1-6-8-9-13-24(5)20(21-4)22-15-17-11-10-12-18(14-17)19(25)23-16(3)7-2/h6,10-12,14,16H,1,7-9,13,15H2,2-5H3,(H,21,22)(H,23,25)
InChIKeyNUPXLKPZABBCQX-UHFFFAOYSA-N
XLogP3.19
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433
3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
CID 109496268
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546459

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide (CID 109497184) is N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide is C=CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NC(C)CC)c1.
What is the InChIKey of N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is NUPXLKPZABBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-6-8-9-13-24(5)20(21-4)22-15-17-11-10-12-18(14-17)19(25)23-16(3)7-2/h6,10-12,14,16H,1,7-9,13,15H2,2-5H3,(H,21,22)(H,23,25).
What are the key properties of N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide?
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 344.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide is sourced from PubChem (CID 109497184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).