1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea

C25H35N7O — CID 59862603

IUPAC1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCCc1cc(NC(=O)NCCCCN(C)Cc2ccc(C)c(C)c2)cc(-c2nnnn2C)c1
InChIInChI=1S/C25H35N7O/c1-6-20-14-22(24-28-29-30-32(24)5)16-23(15-20)27-25(33)26-11-7-8-12-31(4)17-21-10-9-18(2)19(3)13-21/h9-10,13-16H,6-8,11-12,17H2,1-5H3,(H2,26,27,33)
InChIKeyFVRJGZSACSCSOF-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.09
Rot. Bonds10

About 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea

1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 59862603) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID59862603
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCCc1cc(NC(=O)NCCCCN(C)Cc2ccc(C)c(C)c2)cc(-c2nnnn2C)c1
InChIInChI=1S/C25H35N7O/c1-6-20-14-22(24-28-29-30-32(24)5)16-23(15-20)27-25(33)26-11-7-8-12-31(4)17-21-10-9-18(2)19(3)13-21/h9-10,13-16H,6-8,11-12,17H2,1-5H3,(H2,26,27,33)
InChIKeyFVRJGZSACSCSOF-UHFFFAOYSA-N
XLogP4.09
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
CID 59862646
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
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
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
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
methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate
CID 69225937
5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 59862616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea (CID 59862603) is 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea is CCc1cc(NC(=O)NCCCCN(C)Cc2ccc(C)c(C)c2)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is FVRJGZSACSCSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-6-20-14-22(24-28-29-30-32(24)5)16-23(15-20)27-25(33)26-11-7-8-12-31(4)17-21-10-9-18(2)19(3)13-21/h9-10,13-16H,6-8,11-12,17H2,1-5H3,(H2,26,27,33).
What are the key properties of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 449.60 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 59862603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).