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

C18H32IN5O — CID 111151539

IUPAC1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(NC(=O)NC(C)C)cc1)NCC.I
InChIInChI=1S/C18H31N5O.HI/c1-5-7-12-20-17(19-6-2)21-13-15-8-10-16(11-9-15)23-18(24)22-14(3)4;/h8-11,14H,5-7,12-13H2,1-4H3,(H2,19,20,21)(H2,22,23,24);1H
InChIKeyVMULZTHPZDRCEN-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.69
Rot. Bonds8

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

1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111151539) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111151539
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(NC(=O)NC(C)C)cc1)NCC.I
InChIInChI=1S/C18H31N5O.HI/c1-5-7-12-20-17(19-6-2)21-13-15-8-10-16(11-9-15)23-18(24)22-14(3)4;/h8-11,14H,5-7,12-13H2,1-4H3,(H2,19,20,21)(H2,22,23,24);1H
InChIKeyVMULZTHPZDRCEN-UHFFFAOYSA-N
XLogP3.69
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111147592
1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111147593
1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111006039
1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111151539) is 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCCCN/C(=N/Cc1ccc(NC(=O)NC(C)C)cc1)NCC.I.
What is the InChIKey of 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is VMULZTHPZDRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-5-7-12-20-17(19-6-2)21-13-15-8-10-16(11-9-15)23-18(24)22-14(3)4;/h8-11,14H,5-7,12-13H2,1-4H3,(H2,19,20,21)(H2,22,23,24);1H.
What are the key properties of 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111151539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).