1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C20H34IN5O — CID 111738148

IUPAC1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C20H33N5O.HI/c1-6-21-18(25-12-11-20(4,5)14-25)22-13-16-7-9-17(10-8-16)24-19(26)23-15(2)3;/h7-10,15H,6,11-14H2,1-5H3,(H,21,22)(H2,23,24,26);1H
InChIKeyVVLPDYFERBMQMZ-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.03
Rot. Bonds5

About 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111738148) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111738148
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C20H33N5O.HI/c1-6-21-18(25-12-11-20(4,5)14-25)22-13-16-7-9-17(10-8-16)24-19(26)23-15(2)3;/h7-10,15H,6,11-14H2,1-5H3,(H,21,22)(H2,23,24,26);1H
InChIKeyVVLPDYFERBMQMZ-UHFFFAOYSA-N
XLogP4.03
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.03
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110963493
N-[4-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111740421
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
N-ethyl-3,3-dimethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111738239
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111733027
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111930493
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111738976
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111738148) is 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)N1CCC(C)(C)C1.I.
What is the InChIKey of 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is VVLPDYFERBMQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-6-21-18(25-12-11-20(4,5)14-25)22-13-16-7-9-17(10-8-16)24-19(26)23-15(2)3;/h7-10,15H,6,11-14H2,1-5H3,(H,21,22)(H2,23,24,26);1H.
What are the key properties of 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111738148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).