1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea

C20H25Cl2N3O — CID 123920184

IUPAC1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
SMILESCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CN(CC2=CC=CCC2)C1
InChIInChI=1S/C20H25Cl2N3O/c1-2-25(17-13-24(14-17)12-15-6-4-3-5-7-15)20(26)23-11-16-8-9-18(21)19(22)10-16/h3-4,6,8-10,17H,2,5,7,11-14H2,1H3,(H,23,26)
InChIKeyBLRQXGXKTDNZJG-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.49
Rot. Bonds6

About 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea

1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea (PubChem CID 123920184) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
PubChem CID123920184
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC Name1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
SMILESCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CN(CC2=CC=CCC2)C1
InChIInChI=1S/C20H25Cl2N3O/c1-2-25(17-13-24(14-17)12-15-6-4-3-5-7-15)20(26)23-11-16-8-9-18(21)19(22)10-16/h3-4,6,8-10,17H,2,5,7,11-14H2,1H3,(H,23,26)
InChIKeyBLRQXGXKTDNZJG-UHFFFAOYSA-N
XLogP4.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
The IUPAC name of 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea (CID 123920184) is 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea.
What is the SMILES notation for 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
The canonical SMILES for 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea is CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CN(CC2=CC=CCC2)C1.
What is the InChIKey of 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
The InChIKey is BLRQXGXKTDNZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O/c1-2-25(17-13-24(14-17)12-15-6-4-3-5-7-15)20(26)23-11-16-8-9-18(21)19(22)10-16/h3-4,6,8-10,17H,2,5,7,11-14H2,1H3,(H,23,26).
What are the key properties of 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea has a molecular weight of 394.35 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea is sourced from PubChem (CID 123920184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).