[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone

C30H37ClN4O3 — CID 3261712

IUPAC[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1Cl
InChIInChI=1S/C30H37ClN4O3/c1-19-3-4-24(14-26(19)31)29(36)34-9-7-33(8-10-34)25-5-6-28(35(37)38)27(15-25)32-20(2)30-16-21-11-22(17-30)13-23(12-21)18-30/h3-6,14-15,20-23,32H,7-13,16-18H2,1-2H3
InChIKeyUKOLTBLWHVBRKY-UHFFFAOYSA-N
MW537.10 g/mol
LogP6.54
Rot. Bonds6

About [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone

[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone (PubChem CID 3261712) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
PubChem CID3261712
Molecular FormulaC30H37ClN4O3
Molecular Weight537.10 g/mol
Exact Mass536.26
IUPAC Name[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1Cl
InChIInChI=1S/C30H37ClN4O3/c1-19-3-4-24(14-26(19)31)29(36)34-9-7-33(8-10-34)25-5-6-28(35(37)38)27(15-25)32-20(2)30-16-21-11-22(17-30)13-23(12-21)18-30/h3-6,14-15,20-23,32H,7-13,16-18H2,1-2H3
InChIKeyUKOLTBLWHVBRKY-UHFFFAOYSA-N
XLogP6.54
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 3833211
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 3737936
[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 98076579
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325
[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
CID 90160960
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone?
The IUPAC name of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone (CID 3261712) is [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone?
The canonical SMILES for [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1Cl.
What is the InChIKey of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone?
The InChIKey is UKOLTBLWHVBRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-19-3-4-24(14-26(19)31)29(36)34-9-7-33(8-10-34)25-5-6-28(35(37)38)27(15-25)32-20(2)30-16-21-11-22(17-30)13-23(12-21)18-30/h3-6,14-15,20-23,32H,7-13,16-18H2,1-2H3.
What are the key properties of [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone?
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone has a molecular weight of 537.10 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 3261712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).