1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea

C28H58N4O — CID 54206129

IUPAC1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea
SMILESCCCCN(CCCC)CCCN(CN(CCCC)CCCC)C(=O)N(C)CCC=C(C)C
InChIInChI=1S/C28H58N4O/c1-8-12-20-30(21-13-9-2)24-17-25-32(26-31(22-14-10-3)23-15-11-4)28(33)29(7)19-16-18-27(5)6/h18H,8-17,19-26H2,1-7H3
InChIKeyPSPGSMZVXKCYBN-UHFFFAOYSA-N
MW466.80 g/mol
LogP6.85
Rot. Bonds21

About 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea

1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea (PubChem CID 54206129) has the molecular formula C28H58N4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea.

Molecular Properties

Compound Name1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea
PubChem CID54206129
Molecular FormulaC28H58N4O
Molecular Weight466.80 g/mol
Exact Mass466.46
IUPAC Name1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea
SMILESCCCCN(CCCC)CCCN(CN(CCCC)CCCC)C(=O)N(C)CCC=C(C)C
InChIInChI=1S/C28H58N4O/c1-8-12-20-30(21-13-9-2)24-17-25-32(26-31(22-14-10-3)23-15-11-4)28(33)29(7)19-16-18-27(5)6/h18H,8-17,19-26H2,1-7H3
InChIKeyPSPGSMZVXKCYBN-UHFFFAOYSA-N
XLogP6.85
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea?
The IUPAC name of 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea (CID 54206129) is 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea.
What is the SMILES notation for 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea?
The canonical SMILES for 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea is CCCCN(CCCC)CCCN(CN(CCCC)CCCC)C(=O)N(C)CCC=C(C)C.
What is the InChIKey of 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea?
The InChIKey is PSPGSMZVXKCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N4O/c1-8-12-20-30(21-13-9-2)24-17-25-32(26-31(22-14-10-3)23-15-11-4)28(33)29(7)19-16-18-27(5)6/h18H,8-17,19-26H2,1-7H3.
What are the key properties of 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea?
1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea has a molecular weight of 466.80 g/mol, XLogP of 6.85, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dibutylamino)methyl]-1-[3-(dibutylamino)propyl]-3-methyl-3-(4-methylpent-3-enyl)urea is sourced from PubChem (CID 54206129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).