tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate

C27H40N4O2 — CID 144968747

IUPACtert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate
SMILESCNc1ccc(N2CCC(CCN(C(=O)OC(C)(C)C)c3ccc(N)c(C)c3)CC2)c(C)c1
InChIInChI=1S/C27H40N4O2/c1-19-18-23(8-9-24(19)28)31(26(32)33-27(3,4)5)16-13-21-11-14-30(15-12-21)25-10-7-22(29-6)17-20(25)2/h7-10,17-18,21,29H,11-16,28H2,1-6H3
InChIKeyLDIWRRIDROYUAE-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate

tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 144968747) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate
PubChem CID144968747
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Nametert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate
SMILESCNc1ccc(N2CCC(CCN(C(=O)OC(C)(C)C)c3ccc(N)c(C)c3)CC2)c(C)c1
InChIInChI=1S/C27H40N4O2/c1-19-18-23(8-9-24(19)28)31(26(32)33-27(3,4)5)16-13-21-11-14-30(15-12-21)25-10-7-22(29-6)17-20(25)2/h7-10,17-18,21,29H,11-16,28H2,1-6H3
InChIKeyLDIWRRIDROYUAE-UHFFFAOYSA-N
XLogP5.98
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
3-methyl-4-(4-propylpiperidin-1-yl)aniline
CID 62200933
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 94797180
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate
CID 161283079
tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
CID 174627624
2-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]ethanamine
CID 82298380
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate (CID 144968747) is tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate is CNc1ccc(N2CCC(CCN(C(=O)OC(C)(C)C)c3ccc(N)c(C)c3)CC2)c(C)c1.
What is the InChIKey of tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is LDIWRRIDROYUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-19-18-23(8-9-24(19)28)31(26(32)33-27(3,4)5)16-13-21-11-14-30(15-12-21)25-10-7-22(29-6)17-20(25)2/h7-10,17-18,21,29H,11-16,28H2,1-6H3.
What are the key properties of tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate?
tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 452.64 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 144968747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).