benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol

C41H51N3O2 — CID 143193042

IUPACbenzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol
SMILESC=C/C=C\C/C=C\CC(C)NCCN(CC)C(=O)NC(c1ccccc1)c1ccccc1.OCc1ccccc1.c1ccccc1
InChIInChI=1S/C28H37N3O.C7H8O.C6H6/c1-4-6-7-8-9-12-17-24(3)29-22-23-31(5-2)28(32)30-27(25-18-13-10-14-19-25)26-20-15-11-16-21-26;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h4,6-7,9-16,18-21,24,27,29H,1,5,8,17,22-23H2,2-3H3,(H,30,32);1-5,8H,6H2;1-6H/b7-6-,12-9-;;
InChIKeyHUYKMVKYCFDGOE-OMRAVXHGSA-N
MW617.88 g/mol
LogP8.73
Rot. Bonds14

About benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol

benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol (PubChem CID 143193042) has the molecular formula C41H51N3O2 and a molecular weight of 617.88 g/mol. Its IUPAC name is benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol.

Molecular Properties

Compound Namebenzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol
PubChem CID143193042
Molecular FormulaC41H51N3O2
Molecular Weight617.88 g/mol
Exact Mass617.40
IUPAC Namebenzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol
SMILESC=C/C=C\C/C=C\CC(C)NCCN(CC)C(=O)NC(c1ccccc1)c1ccccc1.OCc1ccccc1.c1ccccc1
InChIInChI=1S/C28H37N3O.C7H8O.C6H6/c1-4-6-7-8-9-12-17-24(3)29-22-23-31(5-2)28(32)30-27(25-18-13-10-14-19-25)26-20-15-11-16-21-26;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h4,6-7,9-16,18-21,24,27,29H,1,5,8,17,22-23H2,2-3H3,(H,30,32);1-5,8H,6H2;1-6H/b7-6-,12-9-;;
InChIKeyHUYKMVKYCFDGOE-OMRAVXHGSA-N
XLogP8.73
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol with MolForge

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Related Compounds

(4R,6R)-4-benzyl-1,3-bis[[3-(hydroxymethyl)phenyl]methyl]-6-phenethyl-hexahydropyrimidin-2-one
CID 471249
(4R,5R,6R)-Tetrahydro-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(2-phenylethyl)-6-(phenylmethyl)-2(1H)-pyrimidinone
CID 475827
(4s,5r)-1,3-Bis[[3-(hydroxymethyl)phenyl]methyl]-4-[(1s)-1-hydroxy-2-phenyl-ethyl]-5-phenethyl-imidazolidin-2-one
CID 468457
(4R,5R)-1,3-Bis-(3-hydroxymethyl-benzyl)-4,5-diphenethyl-imidazolidin-2-one
CID 468459
(4S,7S)-4,7-Dibenzyl-1,3-bis-(3-hydroxymethyl-benzyl)-[1,3]diazepan-2-one
CID 474119
(1S,2S)-2-[2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]ethylamino]-1,2-diphenylethanol
CID 90680251
N-[2-[acetyl-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]ethyl]acetamide
CID 90680256
N-(2-aminoethyl)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]acetamide
CID 90680257
1,3-dibenzyl-1,3-bis[(1R)-1-benzyl-2-hydroxy-ethyl]urea
CID 463376
1,3-Dibenzyl-1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 49823270
1-Benzhydryl-3-(2-hydroxy-2-phenylpropyl)urea
CID 56765417
(4R,5R)-4,5-Dibenzyl-1,3-bis-(3-hydroxymethyl-benzyl)-imidazolidin-2-one
CID 44364041

Frequently Asked Questions

What is the IUPAC name of benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol?
The IUPAC name of benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol (CID 143193042) is benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol.
What is the SMILES notation for benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol?
The canonical SMILES for benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol is C=C/C=C\C/C=C\CC(C)NCCN(CC)C(=O)NC(c1ccccc1)c1ccccc1.OCc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol?
The InChIKey is HUYKMVKYCFDGOE-OMRAVXHGSA-N. The full InChI is InChI=1S/C28H37N3O.C7H8O.C6H6/c1-4-6-7-8-9-12-17-24(3)29-22-23-31(5-2)28(32)30-27(25-18-13-10-14-19-25)26-20-15-11-16-21-26;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h4,6-7,9-16,18-21,24,27,29H,1,5,8,17,22-23H2,2-3H3,(H,30,32);1-5,8H,6H2;1-6H/b7-6-,12-9-;;.
What are the key properties of benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol?
benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol has a molecular weight of 617.88 g/mol, XLogP of 8.73, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-benzhydryl-1-[2-[[(4Z,7Z)-deca-4,7,9-trien-2-yl]amino]ethyl]-1-ethylurea;phenylmethanol is sourced from PubChem (CID 143193042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).