N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide

C26H33N3O4 — CID 118929277

IUPACN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2CCCC2)ccc1C(=O)NC[C@@H](O)CNC1Cc2ccccc2C1
InChIInChI=1S/C26H33N3O4/c1-2-33-24-15-20(26(32)29-11-5-6-12-29)9-10-23(24)25(31)28-17-22(30)16-27-21-13-18-7-3-4-8-19(18)14-21/h3-4,7-10,15,21-22,27,30H,2,5-6,11-14,16-17H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeyBKIVVWJVCLVOAC-QFIPXVFZSA-N
MW451.57 g/mol
LogP2.17
Rot. Bonds9

About N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 118929277) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
PubChem CID118929277
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2CCCC2)ccc1C(=O)NC[C@@H](O)CNC1Cc2ccccc2C1
InChIInChI=1S/C26H33N3O4/c1-2-33-24-15-20(26(32)29-11-5-6-12-29)9-10-23(24)25(31)28-17-22(30)16-27-21-13-18-7-3-4-8-19(18)14-21/h3-4,7-10,15,21-22,27,30H,2,5-6,11-14,16-17H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeyBKIVVWJVCLVOAC-QFIPXVFZSA-N
XLogP2.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(morpholine-4-carbonyl)benzamide
CID 118929074
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169
N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 163875448
2,3-dihydro-1H-inden-2-yl N-[(2R)-3-[[2-ethoxy-4-(7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzoyl]amino]-2-hydroxypropyl]carbamate
CID 145365316
4-[[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]benzoic acid
CID 118918265
4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]benzoic acid
CID 118918219
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide
CID 118929237
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-6-phenylmethoxypyridine-3-carboxamide
CID 130406030
2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 118929084
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
CID 130406729
(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-ethoxyphenyl]-4-hydroxyhexan-1-one
CID 160610063

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide (CID 118929277) is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide is CCOc1cc(C(=O)N2CCCC2)ccc1C(=O)NC[C@@H](O)CNC1Cc2ccccc2C1.
What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is BKIVVWJVCLVOAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-2-33-24-15-20(26(32)29-11-5-6-12-29)9-10-23(24)25(31)28-17-22(30)16-27-21-13-18-7-3-4-8-19(18)14-21/h3-4,7-10,15,21-22,27,30H,2,5-6,11-14,16-17H2,1H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide?
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 451.57 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 118929277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).