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

C25H33N7O — CID 59862593

IUPAC1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCc1ccc(CN(CCCCNC(=O)Nc2cccc(-c3nnnn3C)c2)C2CC2)cc1C
InChIInChI=1S/C25H33N7O/c1-18-9-10-20(15-19(18)2)17-32(23-11-12-23)14-5-4-13-26-25(33)27-22-8-6-7-21(16-22)24-28-29-30-31(24)3/h6-10,15-16,23H,4-5,11-14,17H2,1-3H3,(H2,26,27,33)
InChIKeyIRYJMNOBTWKSRP-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.06
Rot. Bonds10

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

1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 59862593) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID59862593
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCc1ccc(CN(CCCCNC(=O)Nc2cccc(-c3nnnn3C)c2)C2CC2)cc1C
InChIInChI=1S/C25H33N7O/c1-18-9-10-20(15-19(18)2)17-32(23-11-12-23)14-5-4-13-26-25(33)27-22-8-6-7-21(16-22)24-28-29-30-31(24)3/h6-10,15-16,23H,4-5,11-14,17H2,1-3H3,(H2,26,27,33)
InChIKeyIRYJMNOBTWKSRP-UHFFFAOYSA-N
XLogP4.06
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.06
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

1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
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]-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
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44570581
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69112080
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
1-hydroxy-N-[3-(1-methyltetrazol-5-yl)phenyl]cyclopentane-1-carboxamide
CID 110907120
N-[4-[3-(1-methyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 26124033
1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 69224343

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 59862593) is 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is Cc1ccc(CN(CCCCNC(=O)Nc2cccc(-c3nnnn3C)c2)C2CC2)cc1C.
What is the InChIKey of 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is IRYJMNOBTWKSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-18-9-10-20(15-19(18)2)17-32(23-11-12-23)14-5-4-13-26-25(33)27-22-8-6-7-21(16-22)24-28-29-30-31(24)3/h6-10,15-16,23H,4-5,11-14,17H2,1-3H3,(H2,26,27,33).
What are the key properties of 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 447.59 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 59862593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).