3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide

C37H45N7O2 — CID 123206271

IUPAC3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide
SMILESC=N/C(=N\C1=C(C)C(=O)N(c2cc(NC(=O)c3cccc(C(C)(C)C)c3)ccc2C)CC1)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C37H45N7O2/c1-25-11-12-30(39-34(45)27-9-8-10-28(23-27)37(3,4)5)24-33(25)44-18-17-32(26(2)35(44)46)41-36(38-6)40-29-13-15-31(16-14-29)43-21-19-42(7)20-22-43/h8-16,23-24H,6,17-22H2,1-5,7H3,(H,39,45)(H,40,41)
InChIKeyBBPWZQTZEWYZPD-UHFFFAOYSA-N
MW619.81 g/mol
LogP6.48
Rot. Bonds6

About 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide

3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide (PubChem CID 123206271) has the molecular formula C37H45N7O2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide
PubChem CID123206271
Molecular FormulaC37H45N7O2
Molecular Weight619.81 g/mol
Exact Mass619.36
IUPAC Name3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide
SMILESC=N/C(=N\C1=C(C)C(=O)N(c2cc(NC(=O)c3cccc(C(C)(C)C)c3)ccc2C)CC1)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C37H45N7O2/c1-25-11-12-30(39-34(45)27-9-8-10-28(23-27)37(3,4)5)24-33(25)44-18-17-32(26(2)35(44)46)41-36(38-6)40-29-13-15-31(16-14-29)43-21-19-42(7)20-22-43/h8-16,23-24H,6,17-22H2,1-5,7H3,(H,39,45)(H,40,41)
InChIKeyBBPWZQTZEWYZPD-UHFFFAOYSA-N
XLogP6.48
TPSA92.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 71203276
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688758
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
3-bromo-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686978
4-[4-[4-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
CID 59318192
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 86873608
4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
CID 46202643
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 70687994

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide?
The IUPAC name of 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide (CID 123206271) is 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide is C=N/C(=N\C1=C(C)C(=O)N(c2cc(NC(=O)c3cccc(C(C)(C)C)c3)ccc2C)CC1)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide?
The InChIKey is BBPWZQTZEWYZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O2/c1-25-11-12-30(39-34(45)27-9-8-10-28(23-27)37(3,4)5)24-33(25)44-18-17-32(26(2)35(44)46)41-36(38-6)40-29-13-15-31(16-14-29)43-21-19-42(7)20-22-43/h8-16,23-24H,6,17-22H2,1-5,7H3,(H,39,45)(H,40,41).
What are the key properties of 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide?
3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide has a molecular weight of 619.81 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide is sourced from PubChem (CID 123206271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).