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

C19H34IN5O — CID 111159827

IUPAC1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(NC(=O)NC(C)C)cc1)NCC.I
InChIInChI=1S/C19H33N5O.HI/c1-6-8-13-24(5)18(20-7-2)21-14-16-9-11-17(12-10-16)23-19(25)22-15(3)4;/h9-12,15H,6-8,13-14H2,1-5H3,(H,20,21)(H2,22,23,25);1H
InChIKeyZFYMGUFJAORTKK-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.03
Rot. Bonds8

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

1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111159827) has the molecular formula C19H34IN5O and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111159827
Molecular FormulaC19H34IN5O
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC Name1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(NC(=O)NC(C)C)cc1)NCC.I
InChIInChI=1S/C19H33N5O.HI/c1-6-8-13-24(5)18(20-7-2)21-14-16-9-11-17(12-10-16)23-19(25)22-15(3)4;/h9-12,15H,6-8,13-14H2,1-5H3,(H,20,21)(H2,22,23,25);1H
InChIKeyZFYMGUFJAORTKK-UHFFFAOYSA-N
XLogP4.03
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
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-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea
CID 111159137
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
1-[4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109456575
N-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111159045
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241
1-butyl-3-ethyl-1-methyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111158709
1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110999375
1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111159501
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111159827) is 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCCCN(C)/C(=N/Cc1ccc(NC(=O)NC(C)C)cc1)NCC.I.
What is the InChIKey of 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is ZFYMGUFJAORTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.HI/c1-6-8-13-24(5)18(20-7-2)21-14-16-9-11-17(12-10-16)23-19(25)22-15(3)4;/h9-12,15H,6-8,13-14H2,1-5H3,(H,20,21)(H2,22,23,25);1H.
What are the key properties of 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111159827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).