N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide

C21H35N5O2 — CID 111994847

IUPACN-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C21H35N5O2/c1-5-22-21(24-12-11-23-20(27)16(2)3)25-17-8-7-13-26(15-17)18-9-6-10-19(14-18)28-4/h6,9-10,14,16-17H,5,7-8,11-13,15H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyCJCLZBCZYOXROK-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.99
Rot. Bonds8

About N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide

N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide (PubChem CID 111994847) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
PubChem CID111994847
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCCN(c2cccc(OC)c2)C1
InChIInChI=1S/C21H35N5O2/c1-5-22-21(24-12-11-23-20(27)16(2)3)25-17-8-7-13-26(15-17)18-9-6-10-19(14-18)28-4/h6,9-10,14,16-17H,5,7-8,11-13,15H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyCJCLZBCZYOXROK-UHFFFAOYSA-N
XLogP1.99
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111996415
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405842
N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111994444
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111923734
(2S,3R)-2-ethyl-3-hydroxy-N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]butanamide
CID 124861385
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111917561
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine
CID 109405835
3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111925003
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide (CID 111994847) is N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCCN(c2cccc(OC)c2)C1.
What is the InChIKey of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide?
The InChIKey is CJCLZBCZYOXROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-22-21(24-12-11-23-20(27)16(2)3)25-17-8-7-13-26(15-17)18-9-6-10-19(14-18)28-4/h6,9-10,14,16-17H,5,7-8,11-13,15H2,1-4H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide?
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide has a molecular weight of 389.54 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111994847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).