4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide

C24H42N6O6 — CID 101404714

IUPAC4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
SMILESNC(=O)C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C24H42N6O6/c25-24(34)23(6-3-21-1-4-22(5-2-21)30(35)36)29-13-11-27(16-19-32)9-7-26(15-18-31)8-10-28(12-14-29)17-20-33/h1-2,4-5,23,31-33H,3,6-20H2,(H2,25,34)
InChIKeyKNXWCLKNRIMSIM-UHFFFAOYSA-N
MW510.64 g/mol
LogP-1.42
Rot. Bonds12

About 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide

4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide (PubChem CID 101404714) has the molecular formula C24H42N6O6 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
PubChem CID101404714
Molecular FormulaC24H42N6O6
Molecular Weight510.64 g/mol
Exact Mass510.32
IUPAC Name4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
SMILESNC(=O)C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C24H42N6O6/c25-24(34)23(6-3-21-1-4-22(5-2-21)30(35)36)29-13-11-27(16-19-32)9-7-26(15-18-31)8-10-28(12-14-29)17-20-33/h1-2,4-5,23,31-33H,3,6-20H2,(H2,25,34)
InChIKeyKNXWCLKNRIMSIM-UHFFFAOYSA-N
XLogP-1.42
TPSA159.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide
CID 3581479
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
4-(2-hydroxyethyl)-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100573962
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide?
The IUPAC name of 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide (CID 101404714) is 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide.
What is the SMILES notation for 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide?
The canonical SMILES for 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide is NC(=O)C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CCN(CCO)CCN(CCO)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide?
The InChIKey is KNXWCLKNRIMSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O6/c25-24(34)23(6-3-21-1-4-22(5-2-21)30(35)36)29-13-11-27(16-19-32)9-7-26(15-18-31)8-10-28(12-14-29)17-20-33/h1-2,4-5,23,31-33H,3,6-20H2,(H2,25,34).
What are the key properties of 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide?
4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide has a molecular weight of 510.64 g/mol, XLogP of -1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide is sourced from PubChem (CID 101404714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).