1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C16H28IN5O — CID 110915481

IUPAC1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCNC(=NCc1ccc(NC(=O)NC(C)C)cc1)NCC.I
InChIInChI=1S/C16H27N5O.HI/c1-5-17-15(18-6-2)19-11-13-7-9-14(10-8-13)21-16(22)20-12(3)4;/h7-10,12H,5-6,11H2,1-4H3,(H2,17,18,19)(H2,20,21,22);1H
InChIKeyRWBKCJUUVPYVRJ-UHFFFAOYSA-N
MW433.34 g/mol
LogP2.91
Rot. Bonds6

About 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 110915481) has the molecular formula C16H28IN5O and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID110915481
Molecular FormulaC16H28IN5O
Molecular Weight433.34 g/mol
Exact Mass433.13
IUPAC Name1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCNC(=NCc1ccc(NC(=O)NC(C)C)cc1)NCC.I
InChIInChI=1S/C16H27N5O.HI/c1-5-17-15(18-6-2)19-11-13-7-9-14(10-8-13)21-16(22)20-12(3)4;/h7-10,12H,5-6,11H2,1-4H3,(H2,17,18,19)(H2,20,21,22);1H
InChIKeyRWBKCJUUVPYVRJ-UHFFFAOYSA-N
XLogP2.91
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 52.91
H-Bond Donors ≤ 54
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-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589
1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111006039
1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110970143
1-[4-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111876676
1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459
1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111139155
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111930493
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 110915481) is 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCNC(=NCc1ccc(NC(=O)NC(C)C)cc1)NCC.I.
What is the InChIKey of 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is RWBKCJUUVPYVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.HI/c1-5-17-15(18-6-2)19-11-13-7-9-14(10-8-13)21-16(22)20-12(3)4;/h7-10,12H,5-6,11H2,1-4H3,(H2,17,18,19)(H2,20,21,22);1H.
What are the key properties of 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 433.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 110915481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).