1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea

C26H33N3O3 — CID 160947360

IUPAC1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea
SMILESCCNC(=O)N(CC1CO1)c1ccc(Cc2ccc(N(CC3CC3)CC3CO3)cc2)cc1
InChIInChI=1S/C26H33N3O3/c1-2-27-26(30)29(16-25-18-32-25)23-11-7-20(8-12-23)13-19-5-9-22(10-6-19)28(14-21-3-4-21)15-24-17-31-24/h5-12,21,24-25H,2-4,13-18H2,1H3,(H,27,30)
InChIKeyGUELAQLOVVOBLD-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.83
Rot. Bonds11

About 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea

1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea (PubChem CID 160947360) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea
PubChem CID160947360
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea
SMILESCCNC(=O)N(CC1CO1)c1ccc(Cc2ccc(N(CC3CC3)CC3CO3)cc2)cc1
InChIInChI=1S/C26H33N3O3/c1-2-27-26(30)29(16-25-18-32-25)23-11-7-20(8-12-23)13-19-5-9-22(10-6-19)28(14-21-3-4-21)15-24-17-31-24/h5-12,21,24-25H,2-4,13-18H2,1H3,(H,27,30)
InChIKeyGUELAQLOVVOBLD-UHFFFAOYSA-N
XLogP3.83
TPSA60.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea with MolForge

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Related Compounds

4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920
4-[[4-[bis[[(2S)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N-[[(2R)-oxiran-2-yl]methyl]-N-[[(2S)-oxiran-2-yl]methyl]aniline
CID 91826921
1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 126552700
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-N-propylaniline
CID 61445151
2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 139782837
N,N-bis(oxiran-2-ylmethyl)aniline
CID 16412
N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline
CID 58150732
4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline
CID 171467877
1-(4-aminophenyl)-3-ethyl-1-propylurea
CID 63234160
3-[4-(dimethylamino)phenyl]-1-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-pentylamino]methyl]cyclohexyl]methyl]-1-pentylurea
CID 70185239
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
4-(2-aminopropyl)-N-(cyclopropylmethyl)-N-propylaniline
CID 63816141

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea (CID 160947360) is 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea is CCNC(=O)N(CC1CO1)c1ccc(Cc2ccc(N(CC3CC3)CC3CO3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea?
The InChIKey is GUELAQLOVVOBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-27-26(30)29(16-25-18-32-25)23-11-7-20(8-12-23)13-19-5-9-22(10-6-19)28(14-21-3-4-21)15-24-17-31-24/h5-12,21,24-25H,2-4,13-18H2,1H3,(H,27,30).
What are the key properties of 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea?
1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea has a molecular weight of 435.57 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea is sourced from PubChem (CID 160947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).