N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

C20H27ClN4O2S — CID 111702148

IUPACN-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(O)c2ccc(Cl)s2)c1
InChIInChI=1S/C20H27ClN4O2S/c1-3-6-19(27)25-15-8-5-7-14(11-15)12-23-20(22-4-2)24-13-16(26)17-9-10-18(21)28-17/h5,7-11,16,26H,3-4,6,12-13H2,1-2H3,(H,25,27)(H2,22,23,24)
InChIKeyYVEIXWHVZZTRSE-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.93
Rot. Bonds9

About N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111702148) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID111702148
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC NameN-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(O)c2ccc(Cl)s2)c1
InChIInChI=1S/C20H27ClN4O2S/c1-3-6-19(27)25-15-8-5-7-14(11-15)12-23-20(22-4-2)24-13-16(26)17-9-10-18(21)28-17/h5,7-11,16,26H,3-4,6,12-13H2,1-2H3,(H,25,27)(H2,22,23,24)
InChIKeyYVEIXWHVZZTRSE-UHFFFAOYSA-N
XLogP3.93
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111701925
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
N-[3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]phenyl]butanamide
CID 109491584
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 109495031
N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111665429
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111898969
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
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
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (CID 111702148) is N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(O)c2ccc(Cl)s2)c1.
What is the InChIKey of N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is YVEIXWHVZZTRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-3-6-19(27)25-15-8-5-7-14(11-15)12-23-20(22-4-2)24-13-16(26)17-9-10-18(21)28-17/h5,7-11,16,26H,3-4,6,12-13H2,1-2H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 422.98 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111702148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).