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

C22H39IN6O — CID 111019020

IUPAC1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(NC(=O)NC(C)C)cc2)NCC)CC1.I
InChIInChI=1S/C22H38N6O.HI/c1-5-13-28-14-11-20(12-15-28)26-21(23-6-2)24-16-18-7-9-19(10-8-18)27-22(29)25-17(3)4;/h7-10,17,20H,5-6,11-16H2,1-4H3,(H2,23,24,26)(H2,25,27,29);1H
InChIKeyXGOPXQICOGXFLE-UHFFFAOYSA-N
MW530.50 g/mol
LogP3.76
Rot. Bonds8

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

1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111019020) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111019020
Molecular FormulaC22H39IN6O
Molecular Weight530.50 g/mol
Exact Mass530.22
IUPAC Name1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(NC(=O)NC(C)C)cc2)NCC)CC1.I
InChIInChI=1S/C22H38N6O.HI/c1-5-13-28-14-11-20(12-15-28)26-21(23-6-2)24-16-18-7-9-19(10-8-18)27-22(29)25-17(3)4;/h7-10,17,20H,5-6,11-16H2,1-4H3,(H2,23,24,26)(H2,25,27,29);1H
InChIKeyXGOPXQICOGXFLE-UHFFFAOYSA-N
XLogP3.76
TPSA80.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.76
H-Bond Donors ≤ 54
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'}

Analyze 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide with MolForge

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Related Compounds

1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
tert-butyl 3-[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466028
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111019888
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111019020) is 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc(NC(=O)NC(C)C)cc2)NCC)CC1.I.
What is the InChIKey of 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is XGOPXQICOGXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-5-13-28-14-11-20(12-15-28)26-21(23-6-2)24-16-18-7-9-19(10-8-18)27-22(29)25-17(3)4;/h7-10,17,20H,5-6,11-16H2,1-4H3,(H2,23,24,26)(H2,25,27,29);1H.
What are the key properties of 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111019020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).