4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide

C28H34Cl2N6O2 — CID 142904949

IUPAC4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide
SMILESC=NN/C(=N\C)NC(=O)c1ccc(CN2C(=O)N(c3ccc(Cl)cc3Cl)CC23CCC(C(C)C)CC3)cc1
InChIInChI=1S/C28H34Cl2N6O2/c1-18(2)20-11-13-28(14-12-20)17-35(24-10-9-22(29)15-23(24)30)27(38)36(28)16-19-5-7-21(8-6-19)25(37)33-26(31-3)34-32-4/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3,(H2,31,33,34,37)
InChIKeyYLNUNLQSOKDXJK-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.94
Rot. Bonds6

About 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide

4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide (PubChem CID 142904949) has the molecular formula C28H34Cl2N6O2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide
PubChem CID142904949
Molecular FormulaC28H34Cl2N6O2
Molecular Weight557.53 g/mol
Exact Mass556.21
IUPAC Name4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide
SMILESC=NN/C(=N\C)NC(=O)c1ccc(CN2C(=O)N(c3ccc(Cl)cc3Cl)CC23CCC(C(C)C)CC3)cc1
InChIInChI=1S/C28H34Cl2N6O2/c1-18(2)20-11-13-28(14-12-20)17-35(24-10-9-22(29)15-23(24)30)27(38)36(28)16-19-5-7-21(8-6-19)25(37)33-26(31-3)34-32-4/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3,(H2,31,33,34,37)
InChIKeyYLNUNLQSOKDXJK-UHFFFAOYSA-N
XLogP5.94
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 142904929
4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 142904880
4-[[2-oxo-8-propan-2-yl-3-[3-(trifluoromethylsulfanyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 58653106
3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369631
3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653107
N-(2,4-dichlorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92646467
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424709
N-[(3S)-1-(2,4-dichlorophenyl)-2-oxopiperidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 164637890
(3R)-N-[(2S)-butan-2-yl]-1-(2,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 93331026
2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 71203386
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 56530350
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
CID 24641200

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide?
The IUPAC name of 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide (CID 142904949) is 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide.
What is the SMILES notation for 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide?
The canonical SMILES for 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide is C=NN/C(=N\C)NC(=O)c1ccc(CN2C(=O)N(c3ccc(Cl)cc3Cl)CC23CCC(C(C)C)CC3)cc1.
What is the InChIKey of 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide?
The InChIKey is YLNUNLQSOKDXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2/c1-18(2)20-11-13-28(14-12-20)17-35(24-10-9-22(29)15-23(24)30)27(38)36(28)16-19-5-7-21(8-6-19)25(37)33-26(31-3)34-32-4/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3,(H2,31,33,34,37).
What are the key properties of 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide?
4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide has a molecular weight of 557.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide is sourced from PubChem (CID 142904949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).