N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C21H34IN5O — CID 111414382

IUPACN,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(N2CCCCC2)cc1.I
InChIInChI=1S/C21H33N5O.HI/c1-5-13-22-21(23-16-20(27)24(2)3)25(4)17-18-9-11-19(12-10-18)26-14-7-6-8-15-26;/h5,9-12H,1,6-8,13-17H2,2-4H3,(H,22,23);1H
InChIKeyIXNAYXOFRIARRO-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.95
Rot. Bonds7

About N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111414382) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111414382
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC NameN,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(N2CCCCC2)cc1.I
InChIInChI=1S/C21H33N5O.HI/c1-5-13-22-21(23-16-20(27)24(2)3)25(4)17-18-9-11-19(12-10-18)26-14-7-6-8-15-26;/h5,9-12H,1,6-8,13-17H2,2-4H3,(H,22,23);1H
InChIKeyIXNAYXOFRIARRO-UHFFFAOYSA-N
XLogP2.95
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
N-{2-[4-(4-ethylphenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1256791
N-(4-ethylphenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6466423
N-cyclohexyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 6469954
1-(4-Ethylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49782800
N-(4-decylphenyl)piperazine-1-carboxamide
CID 169298607
3-Cyclohexyl-2-(2-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 649300
3-Benzyl-2-(2-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 655009
3-Benzyl-2-(3,5-dimethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 655768
3-Benzyl-2-(2,4-dimethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 1454440
3-Phenethyl-2-m-tolylamino-3,5-dihydro-imidazol-4-one
CID 1454452
2-(3,4-Dimethyl-phenylamino)-3-phenethyl-3,5-dihydro-imidazol-4-one
CID 1454456

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111414382) is N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(N2CCCCC2)cc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is IXNAYXOFRIARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-5-13-22-21(23-16-20(27)24(2)3)25(4)17-18-9-11-19(12-10-18)26-14-7-6-8-15-26;/h5,9-12H,1,6-8,13-17H2,2-4H3,(H,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111414382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).