2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide

C27H33ClN2O2 — CID 58409165

IUPAC2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2cccc3c2C=CC3)C2CC2)c1
InChIInChI=1S/C27H33ClN2O2/c1-32-14-4-5-19-10-13-26(28)23(15-19)18-30(24-11-12-24)27(31)22(17-29)16-21-8-2-6-20-7-3-9-25(20)21/h2-3,6,8-10,13,15,22,24H,4-5,7,11-12,14,16-18,29H2,1H3
InChIKeyXDTQLGVUZCNORV-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.80
Rot. Bonds11

About 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide

2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide (PubChem CID 58409165) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide
PubChem CID58409165
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2cccc3c2C=CC3)C2CC2)c1
InChIInChI=1S/C27H33ClN2O2/c1-32-14-4-5-19-10-13-26(28)23(15-19)18-30(24-11-12-24)27(31)22(17-29)16-21-8-2-6-20-7-3-9-25(20)21/h2-3,6,8-10,13,15,22,24H,4-5,7,11-12,14,16-18,29H2,1H3
InChIKeyXDTQLGVUZCNORV-UHFFFAOYSA-N
XLogP4.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide?
The IUPAC name of 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide (CID 58409165) is 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide?
The canonical SMILES for 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide is COCCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2cccc3c2C=CC3)C2CC2)c1.
What is the InChIKey of 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide?
The InChIKey is XDTQLGVUZCNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O2/c1-32-14-4-5-19-10-13-26(28)23(15-19)18-30(24-11-12-24)27(31)22(17-29)16-21-8-2-6-20-7-3-9-25(20)21/h2-3,6,8-10,13,15,22,24H,4-5,7,11-12,14,16-18,29H2,1H3.
What are the key properties of 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide?
2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide has a molecular weight of 453.03 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-(1H-inden-4-yl)propanamide is sourced from PubChem (CID 58409165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).