N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide

C30H34N4O2 — CID 44578532

IUPACN-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C30H34N4O2/c1-21-3-6-25(30(36)32-26-11-12-26)19-28(21)23-7-9-24(10-8-23)29(35)31-20-22-4-13-27(14-5-22)34-17-15-33(2)16-18-34/h3-10,13-14,19,26H,11-12,15-18,20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyGOHSQTTUBLURKU-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.24
Rot. Bonds7

About N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide

N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide (PubChem CID 44578532) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
PubChem CID44578532
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C30H34N4O2/c1-21-3-6-25(30(36)32-26-11-12-26)19-28(21)23-7-9-24(10-8-23)29(35)31-20-22-4-13-27(14-5-22)34-17-15-33(2)16-18-34/h3-10,13-14,19,26H,11-12,15-18,20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyGOHSQTTUBLURKU-UHFFFAOYSA-N
XLogP4.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide (CID 44578532) is N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is GOHSQTTUBLURKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-21-3-6-25(30(36)32-26-11-12-26)19-28(21)23-7-9-24(10-8-23)29(35)31-20-22-4-13-27(14-5-22)34-17-15-33(2)16-18-34/h3-10,13-14,19,26H,11-12,15-18,20H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide?
N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 482.63 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 44578532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).