8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C29H41N3O2 — CID 130202374

IUPAC8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CCC(C)C)C2=O)cc1
InChIInChI=1S/C29H41N3O2/c1-23(2)15-20-32-27(33)31(21-24-11-13-26(34-5)14-12-24)22-28(32)16-18-29(19-17-28,30(3)4)25-9-7-6-8-10-25/h6-14,23H,15-22H2,1-5H3
InChIKeyKHOAUVUZRCUBHZ-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.75
Rot. Bonds8

About 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202374) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202374
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CCC(C)C)C2=O)cc1
InChIInChI=1S/C29H41N3O2/c1-23(2)15-20-32-27(33)31(21-24-11-13-26(34-5)14-12-24)22-28(32)16-18-29(19-17-28,30(3)4)25-9-7-6-8-10-25/h6-14,23H,15-22H2,1-5H3
InChIKeyKHOAUVUZRCUBHZ-UHFFFAOYSA-N
XLogP5.75
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Methoxyphenyl)methyl]-3-(2-{3-[2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)propan-2-YL]phenyl}propan-2-YL)urea
CID 3488474
1-[1-(3-Isopropenyl-phenyl)-1-methyl-ethyl]-3-(4-methoxy-benzyl)-urea
CID 753408
(R)-N-(1-(4-methoxyphenyl)ethyl)-3,3-diphenyl-N-(2-(pyrrolidin-1-yl)ethyl)prop-2-en-1-amine
CID 155689935
3-(1-Benzyl-piperidin-4-yl)-5,5-di-(4-methoxyphenyl)-imidazolidin-2-one
CID 16125224
3-(1-(4-Methoxybenzyl)-piperidin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 16125618
1,3-Bis-{6-[ethyl-(2-methoxybenzyl)amino]hexyl}imidazolidin-2-one
CID 25150452
1-Allyl-1-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-3-(4-methoxy-benzyl)-urea
CID 44392220
1-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-1-ethyl-3-(4-methoxy-benzyl)-urea
CID 44392253
(4R)-1-cyclohexyl-3-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-4-phenylimidazolidin-2-one
CID 73355478
[4-Dimethylamino-1-(4-methoxyphenyl)-4-phenyl-cyclohexyl]-dimethylamine
CID 44252988
4-N-[(4-methoxyphenyl)methyl]-1-N,1-N,4-N-trimethyl-1,4-diphenylcyclohexane-1,4-diamine
CID 44253419
US10829480, Example SC_2010
CID 130200809

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202374) is 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CCC(C)C)C2=O)cc1.
What is the InChIKey of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KHOAUVUZRCUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-23(2)15-20-32-27(33)31(21-24-11-13-26(34-5)14-12-24)22-28(32)16-18-29(19-17-28,30(3)4)25-9-7-6-8-10-25/h6-14,23H,15-22H2,1-5H3.
What are the key properties of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 463.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).