2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide

C26H37N5O3 — CID 44579228

IUPAC2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
SMILESCC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C26H37N5O3/c1-26(2,3)29-24-21(8-6-11-27-24)25(32)28-12-15-30-13-7-14-31(17-16-30)18-20-19-33-22-9-4-5-10-23(22)34-20/h4-6,8-11,20H,7,12-19H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyIPSCUIDJZTXJJO-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.87
Rot. Bonds7

About 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide

2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 44579228) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID44579228
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide
SMILESCC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C26H37N5O3/c1-26(2,3)29-24-21(8-6-11-27-24)25(32)28-12-15-30-13-7-14-31(17-16-30)18-20-19-33-22-9-4-5-10-23(22)34-20/h4-6,8-11,20H,7,12-19H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyIPSCUIDJZTXJJO-UHFFFAOYSA-N
XLogP2.87
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
CID 9865577
2-[[3-(Trifluoromethyl)phenyl]amino]-N-[3-[4-(2-isopropoxyphenyl)piperazine-1-yl]-2-hydroxypropyl]-3-pyridinecarboxamide
CID 9915752
2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10499343
2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10526964
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
5-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10574245
2-[3-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10647341
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10787790
2-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 11795906
Nevirapin 4-substituted deriv. 4c
CID 464523
Nevirapin 4-substituted deriv. 4p
CID 464536
Nevirapin 4-substituted deriv. 4r
CID 464538

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide (CID 44579228) is 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide is CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is IPSCUIDJZTXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-26(2,3)29-24-21(8-6-11-27-24)25(32)28-12-15-30-13-7-14-31(17-16-30)18-20-19-33-22-9-4-5-10-23(22)34-20/h4-6,8-11,20H,7,12-19H2,1-3H3,(H,27,29)(H,28,32).
What are the key properties of 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide?
2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 44579228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).