N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide

C22H35IN4O2 — CID 110047907

IUPACN,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CC2(CCCC2)Oc2ccccc21.I
InChIInChI=1S/C22H34N4O2.HI/c1-16(2)14-23-21(24-15-20(27)26(3)4)25-18-13-22(11-7-8-12-22)28-19-10-6-5-9-17(18)19;/h5-6,9-10,16,18H,7-8,11-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyMMDIWSDVVJQMEG-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.72
Rot. Bonds5

About N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110047907) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110047907
Molecular FormulaC22H35IN4O2
Molecular Weight514.45 g/mol
Exact Mass514.18
IUPAC NameN,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CC2(CCCC2)Oc2ccccc21.I
InChIInChI=1S/C22H34N4O2.HI/c1-16(2)14-23-21(24-15-20(27)26(3)4)25-18-13-22(11-7-8-12-22)28-19-10-6-5-9-17(18)19;/h5-6,9-10,16,18H,7-8,11-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyMMDIWSDVVJQMEG-UHFFFAOYSA-N
XLogP3.72
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110047911
N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047927
2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047414
2-[[(cyclopent-3-en-1-ylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 91648163
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
(2S)-2-amino-3-methyl-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbutanamide
CID 119341975
3-amino-2-methyl-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbutanamide
CID 120502115
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
1-propyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylurea
CID 126468272
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885760

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide (CID 110047907) is N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide is CC(C)CN/C(=N\CC(=O)N(C)C)NC1CC2(CCCC2)Oc2ccccc21.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is MMDIWSDVVJQMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-16(2)14-23-21(24-15-20(27)26(3)4)25-18-13-22(11-7-8-12-22)28-19-10-6-5-9-17(18)19;/h5-6,9-10,16,18H,7-8,11-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).