N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide

C27H38N4O4 — CID 42725655

IUPACN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide
SMILESCC(C)C(=O)N(CCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C27H38N4O4/c1-19(2)25(32)30(18-21-5-8-22-17-24(21)27(22,3)4)16-13-28-11-14-29(15-12-28)26(33)20-6-9-23(10-7-20)31(34)35/h5-7,9-10,19,22,24H,8,11-18H2,1-4H3
InChIKeyASYRFVIJUWEUBM-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.83
Rot. Bonds8

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide (PubChem CID 42725655) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide
PubChem CID42725655
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide
SMILESCC(C)C(=O)N(CCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C27H38N4O4/c1-19(2)25(32)30(18-21-5-8-22-17-24(21)27(22,3)4)16-13-28-11-14-29(15-12-28)26(33)20-6-9-23(10-7-20)31(34)35/h5-7,9-10,19,22,24H,8,11-18H2,1-4H3
InChIKeyASYRFVIJUWEUBM-UHFFFAOYSA-N
XLogP3.83
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide
CID 42657751
N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide
CID 42725540
N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725429
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 42708868
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]ethyl]butanamide
CID 42724692
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 3308139
N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide
CID 42708047
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 42724017
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]hexanamide
CID 42708035
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 4240012
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 42708078
N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725406

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide?
The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide (CID 42725655) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide is CC(C)C(=O)N(CCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)CC1=CCC2CC1C2(C)C.
What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide?
The InChIKey is ASYRFVIJUWEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-19(2)25(32)30(18-21-5-8-22-17-24(21)27(22,3)4)16-13-28-11-14-29(15-12-28)26(33)20-6-9-23(10-7-20)31(34)35/h5-7,9-10,19,22,24H,8,11-18H2,1-4H3.
What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide?
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide has a molecular weight of 482.63 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 42725655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).