3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide

C27H31ClN4O4 — CID 163497823

About 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 163497823) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 163497823
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CNC(=O)C(Cc1ccc(NC(=O)NC2=CCCC=C2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
• InChI: InChI=1S/C27H31ClN4O4/c1-17(2)36-24-14-11-19(16-22(24)28)25(33)32-23(26(34)29-3)15-18-9-12-21(13-10-18)31-27(35)30-20-7-5-4-6-8-20/h5,7-14,16-17,23H,4,6,15H2,1-3H3,(H,29,34)(H,32,33)(H2,30,31,35)
• InChIKey: CSFFWPPKODABGZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide (CID 163497823) is 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide is CNC(=O)C(Cc1ccc(NC(=O)NC2=CCCC=C2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is CSFFWPPKODABGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-17(2)36-24-14-11-19(16-22(24)28)25(33)32-23(26(34)29-3)15-18-9-12-21(13-10-18)31-27(35)30-20-7-5-4-6-8-20/h5,7-14,16-17,23H,4,6,15H2,1-3H3,(H,29,34)(H,32,33)(H2,30,31,35).

What are the key properties of 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide?

3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 511.02 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 163497823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).