3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide

C23H32ClN5O3 — CID 55504513

IUPAC3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
SMILESO=C(CCN1CCCN(Cc2ccc(Cl)cc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C23H32ClN5O3/c24-19-7-5-18(6-8-19)17-28-13-4-12-27(15-16-28)14-9-20(30)26-29-21(31)23(25-22(29)32)10-2-1-3-11-23/h5-8H,1-4,9-17H2,(H,25,32)(H,26,30)
InChIKeyAMJWBGCWYNVXSJ-UHFFFAOYSA-N
MW461.99 g/mol
LogP2.52
Rot. Bonds6

About 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide

3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide (PubChem CID 55504513) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
PubChem CID55504513
Molecular FormulaC23H32ClN5O3
Molecular Weight461.99 g/mol
Exact Mass461.22
IUPAC Name3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
SMILESO=C(CCN1CCCN(Cc2ccc(Cl)cc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C23H32ClN5O3/c24-19-7-5-18(6-8-19)17-28-13-4-12-27(15-16-28)14-9-20(30)26-29-21(31)23(25-22(29)32)10-2-1-3-11-23/h5-8H,1-4,9-17H2,(H,25,32)(H,26,30)
InChIKeyAMJWBGCWYNVXSJ-UHFFFAOYSA-N
XLogP2.52
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 24585854
3-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 51965035
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579141
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methylphenyl)acetamide
CID 17446177
3-(3-chloro-4-methylphenyl)-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 24585914
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 35798356
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 24585619
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 37385902
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 9292446
N-[2-(4-chlorophenyl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 9453956
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16604461

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide (CID 55504513) is 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide is O=C(CCN1CCCN(Cc2ccc(Cl)cc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
The InChIKey is AMJWBGCWYNVXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3/c24-19-7-5-18(6-8-19)17-28-13-4-12-27(15-16-28)14-9-20(30)26-29-21(31)23(25-22(29)32)10-2-1-3-11-23/h5-8H,1-4,9-17H2,(H,25,32)(H,26,30).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide has a molecular weight of 461.99 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide is sourced from PubChem (CID 55504513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).