tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate

C27H37N5O2 — CID 86619785

IUPACtert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)Cn1c(CNC2CCCc3cccnc32)nc2ccccc21
InChIInChI=1S/C27H37N5O2/c1-26(2,3)34-25(33)30-17-27(4,5)18-32-22-14-7-6-12-20(22)31-23(32)16-29-21-13-8-10-19-11-9-15-28-24(19)21/h6-7,9,11-12,14-15,21,29H,8,10,13,16-18H2,1-5H3,(H,30,33)
InChIKeyBJBWFTAWWOSVQZ-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.15
Rot. Bonds7

About tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate

tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate (PubChem CID 86619785) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate
PubChem CID86619785
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Nametert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)Cn1c(CNC2CCCc3cccnc32)nc2ccccc21
InChIInChI=1S/C27H37N5O2/c1-26(2,3)34-25(33)30-17-27(4,5)18-32-22-14-7-6-12-20(22)31-23(32)16-29-21-13-8-10-19-11-9-15-28-24(19)21/h6-7,9,11-12,14-15,21,29H,8,10,13,16-18H2,1-5H3,(H,30,33)
InChIKeyBJBWFTAWWOSVQZ-UHFFFAOYSA-N
XLogP5.15
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate with MolForge

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Related Compounds

[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamic acid
CID 69248901
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine
CID 69316057
tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate
CID 107252998
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
CID 69157433
2-methyl-1-(5,6,7,8-tetrahydroquinolin-8-ylamino)propan-2-ol
CID 79078513
tert-butyl-[N-tert-butyl-N'-carboxy-N-[2,2-dimethyl-3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]carbamimidoyl]carbamic acid
CID 68868567
2,2,2-trifluoro-N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]acetamide
CID 45484535
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate
CID 86619798
2-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]acetic acid
CID 68868531
3,3-dimethyl-4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butan-1-ol
CID 114149434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate (CID 86619785) is tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)Cn1c(CNC2CCCc3cccnc32)nc2ccccc21.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate?
The InChIKey is BJBWFTAWWOSVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-26(2,3)34-25(33)30-17-27(4,5)18-32-22-14-7-6-12-20(22)31-23(32)16-29-21-13-8-10-19-11-9-15-28-24(19)21/h6-7,9,11-12,14-15,21,29H,8,10,13,16-18H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate?
tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 463.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 86619785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).