3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea

C28H43N3O — CID 42704635

IUPAC3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
SMILESCCN(CC)CCCC(C)N(Cc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H43N3O/c1-7-30(8-2)20-12-13-23(3)31(27(32)29-21-24-14-10-9-11-15-24)22-25-16-18-26(19-17-25)28(4,5)6/h9-11,14-19,23H,7-8,12-13,20-22H2,1-6H3,(H,29,32)
InChIKeyIZTHHWKDCSBWJH-UHFFFAOYSA-N
MW437.67 g/mol
LogP6.21
Rot. Bonds11

About 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea

3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea (PubChem CID 42704635) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea.

Molecular Properties

Compound Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
PubChem CID42704635
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
SMILESCCN(CC)CCCC(C)N(Cc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H43N3O/c1-7-30(8-2)20-12-13-23(3)31(27(32)29-21-24-14-10-9-11-15-24)22-25-16-18-26(19-17-25)28(4,5)6/h9-11,14-19,23H,7-8,12-13,20-22H2,1-6H3,(H,29,32)
InChIKeyIZTHHWKDCSBWJH-UHFFFAOYSA-N
XLogP6.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea with MolForge

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]decanamide
CID 5115616
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695686
1-benzyl-3-(3-chlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695687
N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 42704638
3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702545
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
N-[5-(diethylamino)pentan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]thiophene-2-carboxamide
CID 42700694
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110910290

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea?
The IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea (CID 42704635) is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea.
What is the SMILES notation for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea?
The canonical SMILES for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea is CCN(CC)CCCC(C)N(Cc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea?
The InChIKey is IZTHHWKDCSBWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O/c1-7-30(8-2)20-12-13-23(3)31(27(32)29-21-24-14-10-9-11-15-24)22-25-16-18-26(19-17-25)28(4,5)6/h9-11,14-19,23H,7-8,12-13,20-22H2,1-6H3,(H,29,32).
What are the key properties of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea?
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea has a molecular weight of 437.67 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea is sourced from PubChem (CID 42704635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).