N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C20H33IN4O — CID 110957727

IUPACN-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NC2CCCCC2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-9-19(25)23-18-13-8-10-16(14-18)15-22-20(21-4-2)24-17-11-6-5-7-12-17;/h8,10,13-14,17H,3-7,9,11-12,15H2,1-2H3,(H,23,25)(H2,21,22,24);1H
InChIKeyPNIBQOJJDRCOTI-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.43
Rot. Bonds7

About N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 110957727) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID110957727
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NC2CCCCC2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-9-19(25)23-18-13-8-10-16(14-18)15-22-20(21-4-2)24-17-11-6-5-7-12-17;/h8,10,13-14,17H,3-7,9,11-12,15H2,1-2H3,(H,23,25)(H2,21,22,24);1H
InChIKeyPNIBQOJJDRCOTI-UHFFFAOYSA-N
XLogP4.43
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.43
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

N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111019888
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111260929
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464
ethyl 4-[[N'-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328483
N-[3-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111961695
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111607111
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111142566

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 110957727) is N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NC2CCCCC2)c1.I.
What is the InChIKey of N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is PNIBQOJJDRCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-3-9-19(25)23-18-13-8-10-16(14-18)15-22-20(21-4-2)24-17-11-6-5-7-12-17;/h8,10,13-14,17H,3-7,9,11-12,15H2,1-2H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 110957727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).