1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea

C33H54N4O2 — CID 70023756

IUPAC1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea
SMILESCCCCc1ccc(NC(=O)N(Cc2ccc(OCCCN(C)C)cc2)CC(N)(CCCC)CCCC)cc1
InChIInChI=1S/C33H54N4O2/c1-6-9-13-28-14-18-30(19-15-28)35-32(38)37(27-33(34,22-10-7-2)23-11-8-3)26-29-16-20-31(21-17-29)39-25-12-24-36(4)5/h14-21H,6-13,22-27,34H2,1-5H3,(H,35,38)
InChIKeySALQUVFNCKUMEL-UHFFFAOYSA-N
MW538.82 g/mol
LogP7.47
Rot. Bonds19

About 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea

1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea (PubChem CID 70023756) has the molecular formula C33H54N4O2 and a molecular weight of 538.82 g/mol. Its IUPAC name is 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea
PubChem CID70023756
Molecular FormulaC33H54N4O2
Molecular Weight538.82 g/mol
Exact Mass538.42
IUPAC Name1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea
SMILESCCCCc1ccc(NC(=O)N(Cc2ccc(OCCCN(C)C)cc2)CC(N)(CCCC)CCCC)cc1
InChIInChI=1S/C33H54N4O2/c1-6-9-13-28-14-18-30(19-15-28)35-32(38)37(27-33(34,22-10-7-2)23-11-8-3)26-29-16-20-31(21-17-29)39-25-12-24-36(4)5/h14-21H,6-13,22-27,34H2,1-5H3,(H,35,38)
InChIKeySALQUVFNCKUMEL-UHFFFAOYSA-N
XLogP7.47
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea with MolForge

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Related Compounds

(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582500
N-[4-[3-(dimethylamino)propoxy]phenyl]-4-ethylbenzamide
CID 86898199
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085289
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
2-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpentanamide
CID 60928090
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
(2S)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2-ethoxy-2-methylpentanamide
CID 100724805
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-2-propoxypentanamide
CID 133247077
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
1-(4-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874274

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea?
The IUPAC name of 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea (CID 70023756) is 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea?
The canonical SMILES for 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea is CCCCc1ccc(NC(=O)N(Cc2ccc(OCCCN(C)C)cc2)CC(N)(CCCC)CCCC)cc1.
What is the InChIKey of 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea?
The InChIKey is SALQUVFNCKUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N4O2/c1-6-9-13-28-14-18-30(19-15-28)35-32(38)37(27-33(34,22-10-7-2)23-11-8-3)26-29-16-20-31(21-17-29)39-25-12-24-36(4)5/h14-21H,6-13,22-27,34H2,1-5H3,(H,35,38).
What are the key properties of 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea?
1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea has a molecular weight of 538.82 g/mol, XLogP of 7.47, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea is sourced from PubChem (CID 70023756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).