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

C20H33IN4O — CID 111129568

IUPACN-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccc(NC(=O)C2CCC2)c1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-3-5-6-13-22-20(21-4-2)23-15-16-9-7-12-18(14-16)24-19(25)17-10-8-11-17;/h7,9,12,14,17H,3-6,8,10-11,13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyUAASFPJWJKJELE-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.29
Rot. Bonds9

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

N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111129568) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111129568
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccc(NC(=O)C2CCC2)c1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-3-5-6-13-22-20(21-4-2)23-15-16-9-7-12-18(14-16)24-19(25)17-10-8-11-17;/h7,9,12,14,17H,3-6,8,10-11,13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyUAASFPJWJKJELE-UHFFFAOYSA-N
XLogP4.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
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

N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111713268
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111398962

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111129568) is N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCCCCN/C(=N/Cc1cccc(NC(=O)C2CCC2)c1)NCC.I.
What is the InChIKey of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is UAASFPJWJKJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-3-5-6-13-22-20(21-4-2)23-15-16-9-7-12-18(14-16)24-19(25)17-10-8-11-17;/h7,9,12,14,17H,3-6,8,10-11,13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111129568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).