N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide

C23H38FN5O2 — CID 111993491

IUPACN-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H38FN5O2/c1-6-25-22(27-12-11-26-21(30)23(2,3)4)28-18-9-13-29(14-10-18)16-17-7-8-20(31-5)19(24)15-17/h7-8,15,18H,6,9-14,16H2,1-5H3,(H,26,30)(H2,25,27,28)
InChIKeyPPHXFATXRRVJKC-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.52
Rot. Bonds8

About N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111993491) has the molecular formula C23H38FN5O2 and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111993491
Molecular FormulaC23H38FN5O2
Molecular Weight435.59 g/mol
Exact Mass435.30
IUPAC NameN-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H38FN5O2/c1-6-25-22(27-12-11-26-21(30)23(2,3)4)28-18-9-13-29(14-10-18)16-17-7-8-20(31-5)19(24)15-17/h7-8,15,18H,6,9-14,16H2,1-5H3,(H,26,30)(H2,25,27,28)
InChIKeyPPHXFATXRRVJKC-UHFFFAOYSA-N
XLogP2.52
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.52
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-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111991478
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110988783
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040007
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151
N-[2-[[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111992127
1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111548868
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
N-[2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111989677
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851
5-ethyl-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-methylthiophene-2-carboxamide
CID 55957736

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide (CID 111993491) is N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CCNC(=O)C(C)(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is PPHXFATXRRVJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2/c1-6-25-22(27-12-11-26-21(30)23(2,3)4)28-18-9-13-29(14-10-18)16-17-7-8-20(31-5)19(24)15-17/h7-8,15,18H,6,9-14,16H2,1-5H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 435.59 g/mol, XLogP of 2.52, 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-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111993491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).