3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide

C27H28FN5O2 — CID 144500632

IUPAC3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESC=N/C(=N\c1ccc(C(=O)NCCN2CCOCC2)cc1-c1ccc(F)c(C)c1)c1cccnc1
InChIInChI=1S/C27H28FN5O2/c1-19-16-20(5-7-24(19)28)23-17-21(27(34)31-10-11-33-12-14-35-15-13-33)6-8-25(23)32-26(29-2)22-4-3-9-30-18-22/h3-9,16-18H,2,10-15H2,1H3,(H,31,34)/b32-26-
InChIKeyVCAJJTIATABZQB-FSRJSHLRSA-N
MW473.55 g/mol
LogP4.04
Rot. Bonds7

About 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 144500632) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID144500632
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESC=N/C(=N\c1ccc(C(=O)NCCN2CCOCC2)cc1-c1ccc(F)c(C)c1)c1cccnc1
InChIInChI=1S/C27H28FN5O2/c1-19-16-20(5-7-24(19)28)23-17-21(27(34)31-10-11-33-12-14-35-15-13-33)6-8-25(23)32-26(29-2)22-4-3-9-30-18-22/h3-9,16-18H,2,10-15H2,1H3,(H,31,34)/b32-26-
InChIKeyVCAJJTIATABZQB-FSRJSHLRSA-N
XLogP4.04
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-ylpropyl)pyridine-3-carboxamide;hydrochloride
CID 2909951
methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide
CID 144500913
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111187375
N-(2-morpholin-4-ylethyl)-4-oxo-4-pyridin-3-ylbutanamide
CID 110408170
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide
CID 24784519
N-(2-morpholin-4-ylethyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 47039155

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 144500632) is 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide is C=N/C(=N\c1ccc(C(=O)NCCN2CCOCC2)cc1-c1ccc(F)c(C)c1)c1cccnc1.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is VCAJJTIATABZQB-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-19-16-20(5-7-24(19)28)23-17-21(27(34)31-10-11-33-12-14-35-15-13-33)6-8-25(23)32-26(29-2)22-4-3-9-30-18-22/h3-9,16-18H,2,10-15H2,1H3,(H,31,34)/b32-26-.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-4-[[(methylideneamino)-pyridin-3-ylmethylidene]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 144500632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).