N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C20H31IN4O — CID 111363744

IUPACN,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C20H30N4O.HI/c1-4-14-21-19(22-15-18(25)24(2)3)23-16-20(12-8-9-13-20)17-10-6-5-7-11-17;/h4-7,10-11H,1,8-9,12-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyIPBROYQBHCIECU-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.93
Rot. Bonds7

About N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111363744) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111363744
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC NameN,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C20H30N4O.HI/c1-4-14-21-19(22-15-18(25)24(2)3)23-16-20(12-8-9-13-20)17-10-6-5-7-11-17;/h4-7,10-11H,1,8-9,12-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyIPBROYQBHCIECU-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[(1-phenylcyclobutyl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364849
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110036202
2-[[[(1-ethylcyclobutyl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043590
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110034356
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
2-[[[[1-(4-bromophenyl)cyclobutyl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364298
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 111852934

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111363744) is N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is IPBROYQBHCIECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-4-14-21-19(22-15-18(25)24(2)3)23-16-20(12-8-9-13-20)17-10-6-5-7-11-17;/h4-7,10-11H,1,8-9,12-16H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111363744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).