3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide

C26H36N8O2 — CID 59862646

IUPAC3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
SMILESCc1ccc(CN(C)CCCCNC(=O)Nc2cc(C(=O)N(C)C)cc(-c3nnnn3C)c2)cc1C
InChIInChI=1S/C26H36N8O2/c1-18-9-10-20(13-19(18)2)17-33(5)12-8-7-11-27-26(36)28-23-15-21(24-29-30-31-34(24)6)14-22(16-23)25(35)32(3)4/h9-10,13-16H,7-8,11-12,17H2,1-6H3,(H2,27,28,36)
InChIKeyLVYJKGRVCZODST-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.23
Rot. Bonds10

About 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide

3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide (PubChem CID 59862646) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
PubChem CID59862646
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
SMILESCc1ccc(CN(C)CCCCNC(=O)Nc2cc(C(=O)N(C)C)cc(-c3nnnn3C)c2)cc1C
InChIInChI=1S/C26H36N8O2/c1-18-9-10-20(13-19(18)2)17-33(5)12-8-7-11-27-26(36)28-23-15-21(24-29-30-31-34(24)6)14-22(16-23)25(35)32(3)4/h9-10,13-16H,7-8,11-12,17H2,1-6H3,(H2,27,28,36)
InChIKeyLVYJKGRVCZODST-UHFFFAOYSA-N
XLogP3.23
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862603
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 59862616
2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid
CID 69112006
1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 69224343
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate
CID 69225937
1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 143448051
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide?
The IUPAC name of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide (CID 59862646) is 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide.
What is the SMILES notation for 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide?
The canonical SMILES for 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide is Cc1ccc(CN(C)CCCCNC(=O)Nc2cc(C(=O)N(C)C)cc(-c3nnnn3C)c2)cc1C.
What is the InChIKey of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide?
The InChIKey is LVYJKGRVCZODST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-18-9-10-20(13-19(18)2)17-33(5)12-8-7-11-27-26(36)28-23-15-21(24-29-30-31-34(24)6)14-22(16-23)25(35)32(3)4/h9-10,13-16H,7-8,11-12,17H2,1-6H3,(H2,27,28,36).
What are the key properties of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide?
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide has a molecular weight of 492.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide is sourced from PubChem (CID 59862646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).