N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C19H29IN4O — CID 111870181

IUPACN-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCC1CC1.I
InChIInChI=1S/C19H28N4O.HI/c1-2-20-19(21-12-14-9-10-14)22-13-15-5-3-8-17(11-15)23-18(24)16-6-4-7-16;/h3,5,8,11,14,16H,2,4,6-7,9-10,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyOSWJOUJZUJRDMN-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.51
Rot. Bonds7

About N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111870181) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111870181
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC NameN-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCC1CC1.I
InChIInChI=1S/C19H28N4O.HI/c1-2-20-19(21-12-14-9-10-14)22-13-15-5-3-8-17(11-15)23-18(24)16-6-4-7-16;/h3,5,8,11,14,16H,2,4,6-7,9-10,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyOSWJOUJZUJRDMN-UHFFFAOYSA-N
XLogP3.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.51
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

tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111929758

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111870181) is N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCC1CC1.I.
What is the InChIKey of N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is OSWJOUJZUJRDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-2-20-19(21-12-14-9-10-14)22-13-15-5-3-8-17(11-15)23-18(24)16-6-4-7-16;/h3,5,8,11,14,16H,2,4,6-7,9-10,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111870181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).