N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate

C15H25N3O4S — CID 159725111

IUPACN,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate
SMILESC=C(CCC)C(=O)N(NC)NC.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H17N3O.C7H8O3S/c1-5-6-7(2)8(12)11(9-3)10-4;1-10-11(8,9)7-5-3-2-4-6-7/h9-10H,2,5-6H2,1,3-4H3;2-6H,1H3
InChIKeyNANMXDPZDUTYIN-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.46
Rot. Bonds7

About N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate

N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate (PubChem CID 159725111) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate.

Molecular Properties

Compound NameN,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate
PubChem CID159725111
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate
SMILESC=C(CCC)C(=O)N(NC)NC.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H17N3O.C7H8O3S/c1-5-6-7(2)8(12)11(9-3)10-4;1-10-11(8,9)7-5-3-2-4-6-7/h9-10H,2,5-6H2,1,3-4H3;2-6H,1H3
InChIKeyNANMXDPZDUTYIN-UHFFFAOYSA-N
XLogP1.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one
CID 2730489
(E)-N'-(benzenesulfonyl)-2-methylbut-2-enehydrazide
CID 23532377
methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine
CID 122470756
5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate
CID 122531703
N,N-bis(methylamino)-2-methylidenepentanamide;2-methylbenzenesulfonic acid
CID 160349055
benzenesulfonic acid;N,N-bis(methylamino)-2-methylidenepentanamide
CID 175804864

Frequently Asked Questions

What is the IUPAC name of N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate?
The IUPAC name of N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate (CID 159725111) is N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate.
What is the SMILES notation for N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate?
The canonical SMILES for N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate is C=C(CCC)C(=O)N(NC)NC.COS(=O)(=O)c1ccccc1.
What is the InChIKey of N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate?
The InChIKey is NANMXDPZDUTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O.C7H8O3S/c1-5-6-7(2)8(12)11(9-3)10-4;1-10-11(8,9)7-5-3-2-4-6-7/h9-10H,2,5-6H2,1,3-4H3;2-6H,1H3.
What are the key properties of N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate?
N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(methylamino)-2-methylidenepentanamide;methyl benzenesulfonate is sourced from PubChem (CID 159725111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).