N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide

C32H49N5O3 — CID 66906924

IUPACN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNCC3CCCN3CC)cc2)c(OCCCOC)c1
InChIInChI=1S/C32H49N5O3/c1-4-6-18-35-32(33)36-31(38)17-13-25-12-16-29(30(22-25)40-21-8-20-39-3)27-14-10-26(11-15-27)23-34-24-28-9-7-19-37(28)5-2/h10-12,14-16,22,28,34H,4-9,13,17-21,23-24H2,1-3H3,(H3,33,35,36,38)
InChIKeyZHNMNUGSOBKDRH-UHFFFAOYSA-N
MW551.78 g/mol
LogP4.51
Rot. Bonds17

About N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide

N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide (PubChem CID 66906924) has the molecular formula C32H49N5O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide
PubChem CID66906924
Molecular FormulaC32H49N5O3
Molecular Weight551.78 g/mol
Exact Mass551.38
IUPAC NameN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNCC3CCCN3CC)cc2)c(OCCCOC)c1
InChIInChI=1S/C32H49N5O3/c1-4-6-18-35-32(33)36-31(38)17-13-25-12-16-29(30(22-25)40-21-8-20-39-3)27-14-10-26(11-15-27)23-34-24-28-9-7-19-37(28)5-2/h10-12,14-16,22,28,34H,4-9,13,17-21,23-24H2,1-3H3,(H3,33,35,36,38)
InChIKeyZHNMNUGSOBKDRH-UHFFFAOYSA-N
XLogP4.51
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide (CID 66906924) is N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide is CCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNCC3CCCN3CC)cc2)c(OCCCOC)c1.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide?
The InChIKey is ZHNMNUGSOBKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-4-6-18-35-32(33)36-31(38)17-13-25-12-16-29(30(22-25)40-21-8-20-39-3)27-14-10-26(11-15-27)23-34-24-28-9-7-19-37(28)5-2/h10-12,14-16,22,28,34H,4-9,13,17-21,23-24H2,1-3H3,(H3,33,35,36,38).
What are the key properties of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide?
N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide has a molecular weight of 551.78 g/mol, XLogP of 4.51, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide is sourced from PubChem (CID 66906924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).