1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide

C23H41N5O5S — CID 170612982

IUPAC1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide
SMILESC#Cc1ccc(CNC)cc1.C=O.CC(C)(CCNS(C)(=O)=O)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C12H24N2O4S.C10H11N.CH2O.H4N2/c1-12(2,5-6-13-19(3,17)18)8-11(16)14-7-4-10(15)9-14;1-3-9-4-6-10(7-5-9)8-11-2;2*1-2/h10,13,15H,4-9H2,1-3H3;1,4-7,11H,8H2,2H3;1H2;1-2H2
InChIKeyCUWQQFQNYMYQFD-UHFFFAOYSA-N
MW499.68 g/mol
LogP-0.04
Rot. Bonds8

About 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide

1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide (PubChem CID 170612982) has the molecular formula C23H41N5O5S and a molecular weight of 499.68 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide
PubChem CID170612982
Molecular FormulaC23H41N5O5S
Molecular Weight499.68 g/mol
Exact Mass499.28
IUPAC Name1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide
SMILESC#Cc1ccc(CNC)cc1.C=O.CC(C)(CCNS(C)(=O)=O)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C12H24N2O4S.C10H11N.CH2O.H4N2/c1-12(2,5-6-13-19(3,17)18)8-11(16)14-7-4-10(15)9-14;1-3-9-4-6-10(7-5-9)8-11-2;2*1-2/h10,13,15H,4-9H2,1-3H3;1,4-7,11H,8H2,2H3;1H2;1-2H2
InChIKeyCUWQQFQNYMYQFD-UHFFFAOYSA-N
XLogP-0.04
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
CID 170613697
N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
CID 170613108
N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613273
butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 155719113
N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613704
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
(3R)-1-[4-(methanesulfonamidomethyl)phenyl]piperidine-3-carboxamide
CID 94640128

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide?
The IUPAC name of 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide (CID 170612982) is 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide.
What is the SMILES notation for 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide?
The canonical SMILES for 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide is C#Cc1ccc(CNC)cc1.C=O.CC(C)(CCNS(C)(=O)=O)CC(=O)N1CCC(O)C1.NN.
What is the InChIKey of 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide?
The InChIKey is CUWQQFQNYMYQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S.C10H11N.CH2O.H4N2/c1-12(2,5-6-13-19(3,17)18)8-11(16)14-7-4-10(15)9-14;1-3-9-4-6-10(7-5-9)8-11-2;2*1-2/h10,13,15H,4-9H2,1-3H3;1,4-7,11H,8H2,2H3;1H2;1-2H2.
What are the key properties of 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide?
1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide has a molecular weight of 499.68 g/mol, XLogP of -0.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide is sourced from PubChem (CID 170612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).