N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide

C22H35N5O2 — CID 111243119

IUPACN-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H35N5O2/c1-3-23-22(24-17-21(28)25-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h9-12,18H,3-8,13-17H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyYUBOUAQBYCOPQJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.23
Rot. Bonds6

About N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide

N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide (PubChem CID 111243119) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
PubChem CID111243119
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC NameN-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H35N5O2/c1-3-23-22(24-17-21(28)25-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h9-12,18H,3-8,13-17H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyYUBOUAQBYCOPQJ-UHFFFAOYSA-N
XLogP2.23
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111133058
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111290890
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163286
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-(cyclohexylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655453
N-cyclohexyl-2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111153660
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide (CID 111243119) is N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC1CCCCC1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide?
The InChIKey is YUBOUAQBYCOPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-23-22(24-17-21(28)25-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h9-12,18H,3-8,13-17H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide?
N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide has a molecular weight of 401.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 111243119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).