propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate

C25H37ClN6O3 — CID 145292733

IUPACpropyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate
SMILESCCCOC(=O)NCCN(CNN)C(=O)c1ccc2c(Cl)c3c(nc2c1)CC(CCN(C)C)CC3
InChIInChI=1S/C25H37ClN6O3/c1-4-13-35-25(34)28-10-12-32(16-29-27)24(33)18-6-8-20-22(15-18)30-21-14-17(9-11-31(2)3)5-7-19(21)23(20)26/h6,8,15,17,29H,4-5,7,9-14,16,27H2,1-3H3,(H,28,34)
InChIKeyLJLDGQPBTKJCJC-UHFFFAOYSA-N
MW505.06 g/mol
LogP2.94
Rot. Bonds11

About propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate

propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate (PubChem CID 145292733) has the molecular formula C25H37ClN6O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate.

Molecular Properties

Compound Namepropyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate
PubChem CID145292733
Molecular FormulaC25H37ClN6O3
Molecular Weight505.06 g/mol
Exact Mass504.26
IUPAC Namepropyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate
SMILESCCCOC(=O)NCCN(CNN)C(=O)c1ccc2c(Cl)c3c(nc2c1)CC(CCN(C)C)CC3
InChIInChI=1S/C25H37ClN6O3/c1-4-13-35-25(34)28-10-12-32(16-29-27)24(33)18-6-8-20-22(15-18)30-21-14-17(9-11-31(2)3)5-7-19(21)23(20)26/h6,8,15,17,29H,4-5,7,9-14,16,27H2,1-3H3,(H,28,34)
InChIKeyLJLDGQPBTKJCJC-UHFFFAOYSA-N
XLogP2.94
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate?
The IUPAC name of propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate (CID 145292733) is propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate.
What is the SMILES notation for propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate?
The canonical SMILES for propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate is CCCOC(=O)NCCN(CNN)C(=O)c1ccc2c(Cl)c3c(nc2c1)CC(CCN(C)C)CC3.
What is the InChIKey of propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate?
The InChIKey is LJLDGQPBTKJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN6O3/c1-4-13-35-25(34)28-10-12-32(16-29-27)24(33)18-6-8-20-22(15-18)30-21-14-17(9-11-31(2)3)5-7-19(21)23(20)26/h6,8,15,17,29H,4-5,7,9-14,16,27H2,1-3H3,(H,28,34).
What are the key properties of propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate?
propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate has a molecular weight of 505.06 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2-[[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-(hydrazinylmethyl)amino]ethyl]carbamate is sourced from PubChem (CID 145292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).