3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide

C33H42N4O3 — CID 89295070

IUPAC3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide
SMILESCOc1c(N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CCCCN3C)cc2)c1
InChIInChI=1S/C33H42N4O3/c1-21-10-15-25(36-32(39)28-17-24(33(2,3)4)18-29(34)30(28)40-6)19-27(21)22-11-13-23(14-12-22)31(38)35-20-26-9-7-8-16-37(26)5/h10-15,17-19,26H,7-9,16,20,34H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyQAPNSQSVRVTVRZ-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.02
Rot. Bonds7

About 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide

3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide (PubChem CID 89295070) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide.

Molecular Properties

Compound Name3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide
PubChem CID89295070
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide
SMILESCOc1c(N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CCCCN3C)cc2)c1
InChIInChI=1S/C33H42N4O3/c1-21-10-15-25(36-32(39)28-17-24(33(2,3)4)18-29(34)30(28)40-6)19-27(21)22-11-13-23(14-12-22)31(38)35-20-26-9-7-8-16-37(26)5/h10-15,17-19,26H,7-9,16,20,34H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyQAPNSQSVRVTVRZ-UHFFFAOYSA-N
XLogP6.02
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide?
The IUPAC name of 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide (CID 89295070) is 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide.
What is the SMILES notation for 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide?
The canonical SMILES for 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide is COc1c(N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CCCCN3C)cc2)c1.
What is the InChIKey of 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide?
The InChIKey is QAPNSQSVRVTVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-21-10-15-25(36-32(39)28-17-24(33(2,3)4)18-29(34)30(28)40-6)19-27(21)22-11-13-23(14-12-22)31(38)35-20-26-9-7-8-16-37(26)5/h10-15,17-19,26H,7-9,16,20,34H2,1-6H3,(H,35,38)(H,36,39).
What are the key properties of 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide?
3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide has a molecular weight of 542.72 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide is sourced from PubChem (CID 89295070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).