N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide

C29H29N3O3 — CID 44542873

IUPACN-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide
SMILESCN(CCO)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4)=NCCC3
InChIInChI=1S/C29H29N3O3/c1-32(12-13-33)29(34)21-9-3-2-8-20(21)28-22-14-18-6-4-10-30-24(18)16-26(22)35-27-17-25-19(15-23(27)28)7-5-11-31-25/h2-3,8-9,14-17,30,33H,4-7,10-13H2,1H3
InChIKeyAVDXVISVIGTISJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.03
Rot. Bonds4

About N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide

N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide (PubChem CID 44542873) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide
PubChem CID44542873
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC NameN-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide
SMILESCN(CCO)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4)=NCCC3
InChIInChI=1S/C29H29N3O3/c1-32(12-13-33)29(34)21-9-3-2-8-20(21)28-22-14-18-6-4-10-30-24(18)16-26(22)35-27-17-25-19(15-23(27)28)7-5-11-31-25/h2-3,8-9,14-17,30,33H,4-7,10-13H2,1H3
InChIKeyAVDXVISVIGTISJ-UHFFFAOYSA-N
XLogP3.03
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide with MolForge

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Related Compounds

2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 122605925
2-(2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
CID 126581154
N-(2-hydroxyethyl)-N-methyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 62850061
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
N-(2-hydroxyethyl)-N-methyl-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 113433226
N-[2-(dimethylamino)ethyl]-2-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
CID 70978428
N-methyl-N-propyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 62848998
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 43514684
N-(2-hydroxyethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 110489140
N-(2-hydroxyethyl)-N-methyl-2-[2-(methylamino)ethyl]benzamide
CID 113425674
4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid
CID 164933499
N-methyl-N-[3-(methylamino)-3-oxopropyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 106915205

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide (CID 44542873) is N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide is CN(CCO)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4)=NCCC3.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide?
The InChIKey is AVDXVISVIGTISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-32(12-13-33)29(34)21-9-3-2-8-20(21)28-22-14-18-6-4-10-30-24(18)16-26(22)35-27-17-25-19(15-23(27)28)7-5-11-31-25/h2-3,8-9,14-17,30,33H,4-7,10-13H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide?
N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide has a molecular weight of 467.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide is sourced from PubChem (CID 44542873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).