N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide

C29H36N4O2 — CID 126515001

IUPACN-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide
SMILESCCNc1cc2c(cc1C)C(c1ccccc1C)(N(C=O)CCN)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C29H36N4O2/c1-6-31-25-16-27-23(14-20(25)4)29(33(18-34)13-12-30,22-11-9-8-10-19(22)3)24-15-21(5)26(32-7-2)17-28(24)35-27/h8-11,14-18,31-32H,6-7,12-13,30H2,1-5H3
InChIKeyUGGJKFBZLSRXLU-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.29
Rot. Bonds9

About N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide

N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide (PubChem CID 126515001) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide
PubChem CID126515001
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide
SMILESCCNc1cc2c(cc1C)C(c1ccccc1C)(N(C=O)CCN)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C29H36N4O2/c1-6-31-25-16-27-23(14-20(25)4)29(33(18-34)13-12-30,22-11-9-8-10-19(22)3)24-15-21(5)26(32-7-2)17-28(24)35-27/h8-11,14-18,31-32H,6-7,12-13,30H2,1-5H3
InChIKeyUGGJKFBZLSRXLU-UHFFFAOYSA-N
XLogP5.29
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide?
The IUPAC name of N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide (CID 126515001) is N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide?
The canonical SMILES for N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide is CCNc1cc2c(cc1C)C(c1ccccc1C)(N(C=O)CCN)c1cc(C)c(NCC)cc1O2.
What is the InChIKey of N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide?
The InChIKey is UGGJKFBZLSRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-6-31-25-16-27-23(14-20(25)4)29(33(18-34)13-12-30,22-11-9-8-10-19(22)3)24-15-21(5)26(32-7-2)17-28(24)35-27/h8-11,14-18,31-32H,6-7,12-13,30H2,1-5H3.
What are the key properties of N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide?
N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide has a molecular weight of 472.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide is sourced from PubChem (CID 126515001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).