3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea

C23H40N4O2 — CID 138533892

IUPAC3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)NCC(C)CCC(C)(C)CNC(=O)N(CC=C)CC=C
InChIInChI=1S/C23H40N4O2/c1-8-14-26(15-9-2)21(28)24-18-20(5)12-13-23(6,7)19-25-22(29)27(16-10-3)17-11-4/h8-11,20H,1-4,12-19H2,5-7H3,(H,24,28)(H,25,29)
InChIKeyDTPBNEQJKBSFFW-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.20
Rot. Bonds15

About 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea

3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea (PubChem CID 138533892) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea
PubChem CID138533892
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)NCC(C)CCC(C)(C)CNC(=O)N(CC=C)CC=C
InChIInChI=1S/C23H40N4O2/c1-8-14-26(15-9-2)21(28)24-18-20(5)12-13-23(6,7)19-25-22(29)27(16-10-3)17-11-4/h8-11,20H,1-4,12-19H2,5-7H3,(H,24,28)(H,25,29)
InChIKeyDTPBNEQJKBSFFW-UHFFFAOYSA-N
XLogP4.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea?
The IUPAC name of 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea (CID 138533892) is 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea.
What is the SMILES notation for 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea?
The canonical SMILES for 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea is C=CCN(CC=C)C(=O)NCC(C)CCC(C)(C)CNC(=O)N(CC=C)CC=C.
What is the InChIKey of 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea?
The InChIKey is DTPBNEQJKBSFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-8-14-26(15-9-2)21(28)24-18-20(5)12-13-23(6,7)19-25-22(29)27(16-10-3)17-11-4/h8-11,20H,1-4,12-19H2,5-7H3,(H,24,28)(H,25,29).
What are the key properties of 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea?
3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea has a molecular weight of 404.60 g/mol, XLogP of 4.20, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis(prop-2-enyl)carbamoylamino]-2,2,5-trimethylhexyl]-1,1-bis(prop-2-enyl)urea is sourced from PubChem (CID 138533892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).