3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

C26H39N5O2 — CID 134016396

IUPAC3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H39N5O2/c1-18-11-22(3-4-23(18)31-9-7-30(2)8-10-31)28-24(32)5-6-27-25(33)29-26-15-19-12-20(16-26)14-21(13-19)17-26/h3-4,11,19-21H,5-10,12-17H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyXDJQFWMPRUCGEM-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.34
Rot. Bonds6

About 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 134016396) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID134016396
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H39N5O2/c1-18-11-22(3-4-23(18)31-9-7-30(2)8-10-31)28-24(32)5-6-27-25(33)29-26-15-19-12-20(16-26)14-21(13-19)17-26/h3-4,11,19-21H,5-10,12-17H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyXDJQFWMPRUCGEM-UHFFFAOYSA-N
XLogP3.34
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 134016396) is 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is XDJQFWMPRUCGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-18-11-22(3-4-23(18)31-9-7-30(2)8-10-31)28-24(32)5-6-27-25(33)29-26-15-19-12-20(16-26)14-21(13-19)17-26/h3-4,11,19-21H,5-10,12-17H2,1-2H3,(H,28,32)(H2,27,29,33).
What are the key properties of 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 453.63 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 134016396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).