1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine

C16H26N2O3S — CID 120847480

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
SMILESCOc1ccc(CN(CC(C)(C)N)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H26N2O3S/c1-16(2,17)12-18(14-8-9-22(19,20)11-14)10-13-4-6-15(21-3)7-5-13/h4-7,14H,8-12,17H2,1-3H3
InChIKeyPINMTCOJNIOZNM-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.42
Rot. Bonds6

About 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine

1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine (PubChem CID 120847480) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
PubChem CID120847480
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
SMILESCOc1ccc(CN(CC(C)(C)N)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H26N2O3S/c1-16(2,17)12-18(14-8-9-22(19,20)11-14)10-13-4-6-15(21-3)7-5-13/h4-7,14H,8-12,17H2,1-3H3
InChIKeyPINMTCOJNIOZNM-UHFFFAOYSA-N
XLogP1.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 60504834
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 55366851
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine (CID 120847480) is 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine is COc1ccc(CN(CC(C)(C)N)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
The InChIKey is PINMTCOJNIOZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-16(2,17)12-18(14-8-9-22(19,20)11-14)10-13-4-6-15(21-3)7-5-13/h4-7,14H,8-12,17H2,1-3H3.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine has a molecular weight of 326.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 120847480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).