N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine

C28H56FN3 — CID 171657638

IUPACN-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine
SMILESCCCCC1(CN2CCC(F)(CN(CC)CC(CC)CCCN(CC)C(C)C)CC2)CC1
InChIInChI=1S/C28H56FN3/c1-7-11-14-27(15-16-27)23-31-20-17-28(29,18-21-31)24-30(9-3)22-26(8-2)13-12-19-32(10-4)25(5)6/h25-26H,7-24H2,1-6H3
InChIKeyCNTPUCSFWYPAMH-UHFFFAOYSA-N
MW453.78 g/mol
LogP6.62
Rot. Bonds17

About N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine

N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine (PubChem CID 171657638) has the molecular formula C28H56FN3 and a molecular weight of 453.78 g/mol. Its IUPAC name is N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine.

Molecular Properties

Compound NameN-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine
PubChem CID171657638
Molecular FormulaC28H56FN3
Molecular Weight453.78 g/mol
Exact Mass453.45
IUPAC NameN-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine
SMILESCCCCC1(CN2CCC(F)(CN(CC)CC(CC)CCCN(CC)C(C)C)CC2)CC1
InChIInChI=1S/C28H56FN3/c1-7-11-14-27(15-16-27)23-31-20-17-28(29,18-21-31)24-30(9-3)22-26(8-2)13-12-19-32(10-4)25(5)6/h25-26H,7-24H2,1-6H3
InChIKeyCNTPUCSFWYPAMH-UHFFFAOYSA-N
XLogP6.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine?
The IUPAC name of N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine (CID 171657638) is N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine.
What is the SMILES notation for N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine?
The canonical SMILES for N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine is CCCCC1(CN2CCC(F)(CN(CC)CC(CC)CCCN(CC)C(C)C)CC2)CC1.
What is the InChIKey of N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine?
The InChIKey is CNTPUCSFWYPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56FN3/c1-7-11-14-27(15-16-27)23-31-20-17-28(29,18-21-31)24-30(9-3)22-26(8-2)13-12-19-32(10-4)25(5)6/h25-26H,7-24H2,1-6H3.
What are the key properties of N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine?
N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine has a molecular weight of 453.78 g/mol, XLogP of 6.62, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine is sourced from PubChem (CID 171657638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).